MMsINC Database Search


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MMsINC code: MMs01760820

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1c2c(ccc3c2cccc3)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C20H16N2/c1-14-13-19(22-16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)20(18)21-14/h2-13H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.721 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.78501	SlogP: 5.44002	Reactive groups: 0

Topological Properties
Globularity: 0.0258349	Sterimol/B1: 2.11551	Sterimol/B2: 2.53937	Sterimol/B3: 3.50524
Sterimol/B4: 8.21888	Sterimol/L: 16.4778

Surface and Volume Properties
Accessible surface: 532.077	Positive charged surface: 295.583	Negative charged surface: 219.449	Volume: 289
Hydrophobic surface: 509.264	Hydrophilic surface: 22.813

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.