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MMsINC code: MMs00967559

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

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

InChI:

InChI=1/C21H21ClN2O3/c1-3-13-7-5-6-8-18(13)24(4-2)19(25)12-16-15-11-14(22)9-10-17(15)23-20(16)21(26)27/h5-11,23H,3-4,12H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.591 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.72021	SlogP: 3.34274	Reactive groups: 0

Topological Properties
Globularity: 0.155988	Sterimol/B1: 3.26658	Sterimol/B2: 3.79352	Sterimol/B3: 5.07843
Sterimol/B4: 8.8456	Sterimol/L: 14.9221

Surface and Volume Properties
Accessible surface: 612.229	Positive charged surface: 310.034	Negative charged surface: 298.072	Volume: 361.625
Hydrophobic surface: 464.994	Hydrophilic surface: 147.235

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

search links for this molecule:

Parent related molecule:

MMs00967558
CHEMDIV-ZINC04920485