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MMsINC code: MMs00967573

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(C)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-11-4-6-14(8-12(11)2)23(3)18(24)10-16-15-9-13(21)5-7-17(15)22-19(16)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.302 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -5.66515	SlogP: 3.00711	Reactive groups: 0

Topological Properties
Globularity: 0.0907863	Sterimol/B1: 3.02927	Sterimol/B2: 3.61279	Sterimol/B3: 5.11609
Sterimol/B4: 7.09249	Sterimol/L: 16.5659

Surface and Volume Properties
Accessible surface: 609.677	Positive charged surface: 318.143	Negative charged surface: 288.125	Volume: 341.625
Hydrophobic surface: 492.49	Hydrophilic surface: 117.187

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:

MMs00967572
CHEMDIV-ZINC04920511