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MMsINC code: MMs00060819

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)c1ccc(N2Cc3c(C2)cccc3)cc1

InChI:

InChI=1/C15H13NO2/c17-15(18)11-5-7-14(8-6-11)16-9-12-3-1-2-4-13(12)10-16/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.088 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.17199	SlogP: 3.4378	Reactive groups: 0

Topological Properties
Globularity: 0.022198	Sterimol/B1: 2.097	Sterimol/B2: 3.29011	Sterimol/B3: 3.34931
Sterimol/B4: 4.60255	Sterimol/L: 15.248

Surface and Volume Properties
Accessible surface: 447.825	Positive charged surface: 263.476	Negative charged surface: 184.348	Volume: 233
Hydrophobic surface: 337.587	Hydrophilic surface: 110.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00060820
ASINEX-ZINC00033845