MMsINC Database Search


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MMsINC code: MMs03452018

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1cc(NCc2ccccc2)cc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9817 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.53778	SlogP: 4.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0509996	Sterimol/B1: 3.46828	Sterimol/B2: 3.61709	Sterimol/B3: 3.61965
Sterimol/B4: 4.37597	Sterimol/L: 16.2861

Surface and Volume Properties
Accessible surface: 478.46	Positive charged surface: 281.187	Negative charged surface: 192.435	Volume: 243.125
Hydrophobic surface: 439.692	Hydrophilic surface: 38.768

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.