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MMsINC code: MMs02581358

Type: Ionized
Formula: C₁₉H₁₇ClN₃O₂-

SMILES:

Clc1ccc2c(ncc(C(=O)[O-])c2Nc2ccc(N(C)C)cc2)c1C

InChI:

InChI=1/C19H18ClN3O2/c1-11-16(20)9-8-14-17(11)21-10-15(19(24)25)18(14)22-12-4-6-13(7-5-12)23(2)3/h4-10H,1-3H3,(H,21,22)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5108 kcal/mol

Physical Properties
Molecular Weight: 354.817 g/mol	logS: -4.64576	SlogP: 3.36972	Reactive groups: 0

Topological Properties
Globularity: 0.0521346	Sterimol/B1: 3.37151	Sterimol/B2: 3.3953	Sterimol/B3: 4.34313
Sterimol/B4: 8.33703	Sterimol/L: 15.8515

Surface and Volume Properties
Accessible surface: 585.095	Positive charged surface: 362.966	Negative charged surface: 219.903	Volume: 329
Hydrophobic surface: 491.21	Hydrophilic surface: 93.885

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:

MMs02581357
OTAVA-ZINC02889543