MMsINC Database Search


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MMsINC code: MMs03202352

Type: Neutral
Formula: C₁₄H₁₇ClN₂

SMILES:

Clc1ccccc1-c1n(cnc1)CC(C)(C)C

InChI:

InChI=1/C14H17ClN2/c1-14(2,3)9-17-10-16-8-13(17)11-6-4-5-7-12(11)15/h4-8,10H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0102 kcal/mol

Physical Properties
Molecular Weight: 248.757 g/mol	logS: -3.9451	SlogP: 4.516	Reactive groups: 0

Topological Properties
Globularity: 0.244112	Sterimol/B1: 3.30406	Sterimol/B2: 4.30228	Sterimol/B3: 4.5391
Sterimol/B4: 5.16421	Sterimol/L: 11.2714

Surface and Volume Properties
Accessible surface: 436.742	Positive charged surface: 268.518	Negative charged surface: 168.223	Volume: 248.375
Hydrophobic surface: 374.402	Hydrophilic surface: 62.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.