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MMsINC code: MMs03570836

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂O₂-

SMILES:

Clc1ccc(Cl)cc1-n1nc(CC(C)C)c(C(=O)[O-])c1C(C)C

InChI:

InChI=1/C17H20Cl2N2O2/c1-9(2)7-13-15(17(22)23)16(10(3)4)21(20-13)14-8-11(18)5-6-12(14)19/h5-6,8-10H,7H2,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.931 kcal/mol

Physical Properties
Molecular Weight: 354.257 g/mol	logS: -5.49975	SlogP: 3.86447	Reactive groups: 0

Topological Properties
Globularity: 0.158023	Sterimol/B1: 3.36899	Sterimol/B2: 3.55463	Sterimol/B3: 6.12598
Sterimol/B4: 6.7767	Sterimol/L: 13.7155

Surface and Volume Properties
Accessible surface: 567.024	Positive charged surface: 285.488	Negative charged surface: 281.536	Volume: 325.5
Hydrophobic surface: 430.516	Hydrophilic surface: 136.508

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:

MMs03570835
PUBCHEM-ZINC06159736