MMsINC Database Search


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MMsINC code: MMs03023709

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

Nc1ccc(cc1)C(C#N)(C)c1ccccc1

InChI:

InChI=1/C15H14N2/c1-15(11-16,12-5-3-2-4-6-12)13-7-9-14(17)10-8-13/h2-10H,17H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4997 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.36239	SlogP: 3.09838	Reactive groups: 0

Topological Properties
Globularity: 0.227627	Sterimol/B1: 2.17167	Sterimol/B2: 3.85113	Sterimol/B3: 5.30072
Sterimol/B4: 6.13084	Sterimol/L: 12.3503

Surface and Volume Properties
Accessible surface: 444.583	Positive charged surface: 249.216	Negative charged surface: 195.368	Volume: 232.875
Hydrophobic surface: 315.043	Hydrophilic surface: 129.54

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

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.