MMsINC Database Search


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MMsINC code: MMs03256909

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1ccc(Nc2cc(nc3c2ccc(C)c3C)C)cc1

InChI:

InChI=1/C18H17ClN2/c1-11-4-9-16-17(10-12(2)20-18(16)13(11)3)21-15-7-5-14(19)6-8-15/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)=102.549 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -5.27581	SlogP: 5.55706	Reactive groups: 0

Topological Properties
Globularity: 0.0334341	Sterimol/B1: 2.89193	Sterimol/B2: 3.10635	Sterimol/B3: 3.25207
Sterimol/B4: 6.9767	Sterimol/L: 16.3424

Surface and Volume Properties
Accessible surface: 542.893	Positive charged surface: 286.153	Negative charged surface: 251.197	Volume: 289.75
Hydrophobic surface: 521.96	Hydrophilic surface: 20.933

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.