MMsINC Database Search


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MMsINC code: MMs03911709

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1ccc2c(cccc2)c1NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2625 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.88024	SlogP: 4.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0662093	Sterimol/B1: 3.61721	Sterimol/B2: 3.6178	Sterimol/B3: 4.187
Sterimol/B4: 5.85581	Sterimol/L: 14.5379

Surface and Volume Properties
Accessible surface: 477.189	Positive charged surface: 283.247	Negative charged surface: 183.692	Volume: 242.875
Hydrophobic surface: 452.353	Hydrophilic surface: 24.836

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.