MMsINC Database Search


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

MMsINC code: MMs02875991

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1NCc1ccccc1)C

InChI:

InChI=1/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5372 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.47628	SlogP: 3.26852	Reactive groups: 0

Topological Properties
Globularity: 0.0774268	Sterimol/B1: 2.27947	Sterimol/B2: 3.61363	Sterimol/B3: 3.6227
Sterimol/B4: 6.09688	Sterimol/L: 14.2324

Surface and Volume Properties
Accessible surface: 441.083	Positive charged surface: 282.32	Negative charged surface: 158.763	Volume: 213.875
Hydrophobic surface: 394.67	Hydrophilic surface: 46.413

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.