MMsINC Database Search


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

MMsINC code: MMs02692156

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(cc(CC)c1-c1ccncc1)cccc2

InChI:

InChI=1/C16H14N2/c1-2-12-11-14-5-3-4-6-15(14)18-16(12)13-7-9-17-10-8-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1117 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.78615	SlogP: 3.85917	Reactive groups: 0

Topological Properties
Globularity: 0.0539604	Sterimol/B1: 2.2355	Sterimol/B2: 2.4332	Sterimol/B3: 3.40315
Sterimol/B4: 7.90165	Sterimol/L: 13.3872

Surface and Volume Properties
Accessible surface: 463.083	Positive charged surface: 296.965	Negative charged surface: 157.372	Volume: 240.625
Hydrophobic surface: 405.916	Hydrophilic surface: 57.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.