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MMsINC code: MMs00967577

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CC)c2cc(ccc2)C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-23(14-6-4-5-12(2)9-14)18(24)11-16-15-10-13(21)7-8-17(15)22-19(16)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)=60.7222 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.51844	SlogP: 3.08879	Reactive groups: 0

Topological Properties
Globularity: 0.177059	Sterimol/B1: 2.54693	Sterimol/B2: 5.39956	Sterimol/B3: 6.01788
Sterimol/B4: 8.5496	Sterimol/L: 15.3858

Surface and Volume Properties
Accessible surface: 608.812	Positive charged surface: 306.131	Negative charged surface: 299.333	Volume: 343.75
Hydrophobic surface: 475.277	Hydrophilic surface: 133.535

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:

MMs00967576
CHEMDIV-ZINC04920526