MMsINC Database Search


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MMsINC code: MMs02422623

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

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

InChI:

InChI=1/C16H16N2/c1-13(2)16(14-9-5-3-6-10-14)18-17-15-11-7-4-8-12-15/h3-12,17H,1H2,2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.42 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.81889	SlogP: 4.0789	Reactive groups: 0

Topological Properties
Globularity: 0.038486	Sterimol/B1: 2.23579	Sterimol/B2: 2.84209	Sterimol/B3: 2.95708
Sterimol/B4: 8.71956	Sterimol/L: 13.642

Surface and Volume Properties
Accessible surface: 488.464	Positive charged surface: 266.972	Negative charged surface: 221.492	Volume: 255.75
Hydrophobic surface: 445.472	Hydrophilic surface: 42.992

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.