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MMsINC code: MMs00386663

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₂-

SMILES:

Clc1ccc(-n2c(C)c(cc2C)\C=N/c2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C20H17ClN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25)/p-1/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8772 kcal/mol

Physical Properties
Molecular Weight: 351.813 g/mol	logS: -5.06163	SlogP: 3.86164	Reactive groups: 0

Topological Properties
Globularity: 0.110179	Sterimol/B1: 2.11178	Sterimol/B2: 2.82764	Sterimol/B3: 5.78946
Sterimol/B4: 7.08523	Sterimol/L: 17.111

Surface and Volume Properties
Accessible surface: 592.31	Positive charged surface: 284.925	Negative charged surface: 307.385	Volume: 330.25
Hydrophobic surface: 465.807	Hydrophilic surface: 126.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00386662
ASINEX-ZINC04859424