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MMsINC code: MMs00967625

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-2-12-3-5-13(6-4-12)11-22-18(24)10-16-15-9-14(21)7-8-17(15)23-19(16)20(25)26/h3-9,23H,2,10-11H2,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8807 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.75648	SlogP: 2.87244	Reactive groups: 0

Topological Properties
Globularity: 0.0346673	Sterimol/B1: 3.4937	Sterimol/B2: 3.53278	Sterimol/B3: 5.53699
Sterimol/B4: 6.09074	Sterimol/L: 19.0946

Surface and Volume Properties
Accessible surface: 621.137	Positive charged surface: 328.338	Negative charged surface: 287.758	Volume: 341.75
Hydrophobic surface: 468.861	Hydrophilic surface: 152.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00967624
CHEMDIV-ZINC04920656