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MMsINC code: MMs00877438

Type: Ionized
Formula: C₂₁H₁₉ClN₃O₃-

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)ccc1

InChI:

InChI=1/C21H20ClN3O3/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)19(26)13-17-16-6-1-2-7-18(16)23-20(17)21(27)28/h1-7,12,23H,8-11,13H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0349 kcal/mol

Physical Properties
Molecular Weight: 396.854 g/mol	logS: -4.76404	SlogP: 2.07607	Reactive groups: 0

Topological Properties
Globularity: 0.0562413	Sterimol/B1: 2.50166	Sterimol/B2: 2.7417	Sterimol/B3: 4.73858
Sterimol/B4: 8.35691	Sterimol/L: 18.7099

Surface and Volume Properties
Accessible surface: 651.563	Positive charged surface: 345.63	Negative charged surface: 302.182	Volume: 361.75
Hydrophobic surface: 508.855	Hydrophilic surface: 142.708

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:

MMs00877437
CHEMDIV-ZINC02461783