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MMsINC code: MMs00967545

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(C)c2ccccc2CC)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-12-6-4-5-7-17(12)23(2)18(24)11-15-14-10-13(21)8-9-16(14)22-19(15)20(25)26/h4-10,22H,3,11H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0242 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.393	SlogP: 2.95264	Reactive groups: 0

Topological Properties
Globularity: 0.094085	Sterimol/B1: 3.30938	Sterimol/B2: 3.85514	Sterimol/B3: 4.34255
Sterimol/B4: 7.62377	Sterimol/L: 15.2751

Surface and Volume Properties
Accessible surface: 592.71	Positive charged surface: 301.986	Negative charged surface: 287.25	Volume: 343.875
Hydrophobic surface: 462.099	Hydrophilic surface: 130.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00967544
CHEMDIV-ZINC04920459