MMsINC Database Search


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MMsINC code: MMs02137797

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

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

InChI:

InChI=1/C16H16N2/c1-2-16(12-17,13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11H,2,18H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1855 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.87761	SlogP: 3.48848	Reactive groups: 0

Topological Properties
Globularity: 0.212966	Sterimol/B1: 2.39502	Sterimol/B2: 3.78752	Sterimol/B3: 5.1281
Sterimol/B4: 7.1771	Sterimol/L: 12.3174

Surface and Volume Properties
Accessible surface: 463.202	Positive charged surface: 266.82	Negative charged surface: 196.382	Volume: 251
Hydrophobic surface: 333.362	Hydrophilic surface: 129.84

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.