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MMsINC code: MMs01614520

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N(=C/C(=C\Nc1ccccc1)/C)/c1ccccc1

InChI:

InChI=1/C16H16N2/c1-14(12-17-15-8-4-2-5-9-15)13-18-16-10-6-3-7-11-16/h2-13,17H,1H3/b14-12+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.372 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.42204	SlogP: 4.4048	Reactive groups: 0

Topological Properties
Globularity: 0.221122	Sterimol/B1: 2.21215	Sterimol/B2: 3.48363	Sterimol/B3: 4.21702
Sterimol/B4: 7.8495	Sterimol/L: 12.0255

Surface and Volume Properties
Accessible surface: 460.118	Positive charged surface: 284.622	Negative charged surface: 175.495	Volume: 252.5
Hydrophobic surface: 418.841	Hydrophilic surface: 41.277

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.