MMsINC Database Search


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

MMsINC code: MMs00597342

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1cc(ccc1)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H14N2/c1-2-8-15-14(6-1)7-3-9-16(15)18-12-13-5-4-10-17-11-13/h1-11,18H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2962 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.56898	SlogP: 4.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0557222	Sterimol/B1: 3.02102	Sterimol/B2: 3.48972	Sterimol/B3: 3.74581
Sterimol/B4: 7.05434	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 477.369	Positive charged surface: 289.589	Negative charged surface: 176.709	Volume: 242.125
Hydrophobic surface: 451.099	Hydrophilic surface: 26.27

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.