MMsINC Database Search


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MMsINC code: MMs02683541

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1cc(ccc1)CNc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8976 kcal/mol

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

Topological Properties
Globularity: 0.0423108	Sterimol/B1: 3.43637	Sterimol/B2: 3.79753	Sterimol/B3: 4.15314
Sterimol/B4: 4.2914	Sterimol/L: 16.2652

Surface and Volume Properties
Accessible surface: 484.428	Positive charged surface: 295.85	Negative charged surface: 177.507	Volume: 243.625
Hydrophobic surface: 451.383	Hydrophilic surface: 33.045

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

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Ions/Tautomers related molecules: no related molecules available.