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MMsINC code: MMs00931793

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4018 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -4.93853	SlogP: 3.14997	Reactive groups: 0

Topological Properties
Globularity: 0.161765	Sterimol/B1: 2.20268	Sterimol/B2: 3.07914	Sterimol/B3: 6.06354
Sterimol/B4: 6.14305	Sterimol/L: 16.9526

Surface and Volume Properties
Accessible surface: 595.501	Positive charged surface: 313.873	Negative charged surface: 277.056	Volume: 347.125
Hydrophobic surface: 496.09	Hydrophilic surface: 99.411

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:

MMs00931792
CHEMDIV-ZINC04192561