Ligand profile

ZINC100684628

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00365 — opacity family porin

Via homolog UniProt Q9RP17 Formula C₂₀H₄₄NO₂⁺
Tanimoto 0.59
Mol. weight 330.58 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100684628
UniProt (similar protein)
Q9RP17
Tanimoto
0.586
Target protein
HT085_RS00365

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.58 Da
LogP (Crippen) 4.77
H-bond donors 1
H-bond acceptors 2
TPSA 29.46 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₂₀H₄₄NO₂⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 29.5
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.6
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 29.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC[N+](C)(C)CCOCCO
InChI 
InChI=1S/C20H44NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2,3)17-19-23-20-18-22/h22H,4-20H2,1-3H3/q+1
InChIKey 
XKOHZCALNKCRTI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CXE
Homolog
Q9RP17

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00365.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)