MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02198451

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N(Cc1ccccc1CC#N)c1ccccc1C

InChI:

InChI=1/C16H16N2/c1-13-6-2-5-9-16(13)18-12-15-8-4-3-7-14(15)10-11-17/h2-9,18H,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2744 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.52211	SlogP: 3.93957	Reactive groups: 0

Topological Properties
Globularity: 0.177149	Sterimol/B1: 2.26112	Sterimol/B2: 3.2481	Sterimol/B3: 5.04438
Sterimol/B4: 7.63947	Sterimol/L: 14.0359

Surface and Volume Properties
Accessible surface: 483.044	Positive charged surface: 272.123	Negative charged surface: 210.92	Volume: 254.875
Hydrophobic surface: 405.504	Hydrophilic surface: 77.54

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.