MMsINC Database Search


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MMsINC code: MMs00455553

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(ccc1Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H14N2/c1-12-6-9-14(10-7-12)17-16-11-8-13-4-2-3-5-15(13)18-16/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1177 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.37892	SlogP: 4.28682	Reactive groups: 0

Topological Properties
Globularity: 0.0292022	Sterimol/B1: 2.76681	Sterimol/B2: 2.86933	Sterimol/B3: 3.50183
Sterimol/B4: 6.24143	Sterimol/L: 14.3036

Surface and Volume Properties
Accessible surface: 471.429	Positive charged surface: 271.327	Negative charged surface: 194.547	Volume: 243
Hydrophobic surface: 436.43	Hydrophilic surface: 34.999

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.