MMsINC Database Search


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MMsINC code: MMs00100760

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc(C)c(Nc2cc(nc3c2cccc3C)C)cc1

InChI:

InChI=1/C18H17ClN2/c1-11-5-4-6-15-17(10-13(3)20-18(11)15)21-16-8-7-14(19)9-12(16)2/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6522 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -4.96236	SlogP: 5.55706	Reactive groups: 0

Topological Properties
Globularity: 0.0728187	Sterimol/B1: 3.41783	Sterimol/B2: 3.79019	Sterimol/B3: 5.34034
Sterimol/B4: 5.35224	Sterimol/L: 15.1441

Surface and Volume Properties
Accessible surface: 531.263	Positive charged surface: 285.227	Negative charged surface: 241.434	Volume: 291.125
Hydrophobic surface: 517.274	Hydrophilic surface: 13.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.