MMsINC Database Search


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MMsINC code: MMs00094949

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1cc(-n2c(ccc2C)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6001 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -2.9964	SlogP: 3.84772	Reactive groups: 0

Topological Properties
Globularity: 0.0903345	Sterimol/B1: 3.34314	Sterimol/B2: 3.48318	Sterimol/B3: 3.83322
Sterimol/B4: 7.36199	Sterimol/L: 11.7748

Surface and Volume Properties
Accessible surface: 454.568	Positive charged surface: 273.264	Negative charged surface: 181.304	Volume: 245.5
Hydrophobic surface: 430.821	Hydrophilic surface: 23.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.