MMsINC Database Search


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MMsINC code: MMs01819408

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1cc(cc/2c1-c1c(cc(cc1)C)\C\2=N/c1ccccc1)C

InChI:

InChI=1/C20H16N2/c1-13-8-9-16-17(10-13)20(22-15-6-4-3-5-7-15)18-11-14(2)12-21-19(16)18/h3-12H,1-2H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.332 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.50225	SlogP: 4.84794	Reactive groups: 0

Topological Properties
Globularity: 0.056586	Sterimol/B1: 3.3677	Sterimol/B2: 3.49849	Sterimol/B3: 3.64243
Sterimol/B4: 7.17984	Sterimol/L: 14.5272

Surface and Volume Properties
Accessible surface: 520.486	Positive charged surface: 326.905	Negative charged surface: 188.434	Volume: 292.625
Hydrophobic surface: 488.574	Hydrophilic surface: 31.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.