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MMsINC code: MMs00967581

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC)c2ccccc2C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-23(17-7-5-4-6-12(17)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)=66.4674 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.20499	SlogP: 3.08879	Reactive groups: 0

Topological Properties
Globularity: 0.192225	Sterimol/B1: 2.47698	Sterimol/B2: 3.78876	Sterimol/B3: 6.57374
Sterimol/B4: 7.91636	Sterimol/L: 15.1217

Surface and Volume Properties
Accessible surface: 591.232	Positive charged surface: 294.267	Negative charged surface: 292.701	Volume: 344.75
Hydrophobic surface: 465.291	Hydrophilic surface: 125.941

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:

MMs00967580
CHEMDIV-ZINC04920534