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MMsINC code: MMs01349066

Type: Tautomer
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1N\C=C/1\c2c(cccc2)C(=O)N(C\1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H17ClN2O2/c1-15-10-12-16(13-11-15)26-22(27)18-7-3-2-6-17(18)19(23(26)28)14-25-21-9-5-4-8-20(21)24/h2-14,25H,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.097 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.83976	SlogP: 5.28842	Reactive groups: 0

Topological Properties
Globularity: 0.0414404	Sterimol/B1: 3.54382	Sterimol/B2: 3.68963	Sterimol/B3: 3.79829
Sterimol/B4: 8.76076	Sterimol/L: 17.8825

Surface and Volume Properties
Accessible surface: 622.392	Positive charged surface: 303.036	Negative charged surface: 319.355	Volume: 359.25
Hydrophobic surface: 560.809	Hydrophilic surface: 61.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01349065
ENAMINE-ZINC03282983