MMsINC Database Search


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MMsINC code: MMs00552557

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1c-2c(\C(=N\c3ccccc3C)\c3c-2cccc3)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.352 kcal/mol

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

Topological Properties
Globularity: 0.11206	Sterimol/B1: 2.38188	Sterimol/B2: 2.53132	Sterimol/B3: 5.41958
Sterimol/B4: 8.86745	Sterimol/L: 14.1313

Surface and Volume Properties
Accessible surface: 507.121	Positive charged surface: 312.439	Negative charged surface: 189.377	Volume: 290.375
Hydrophobic surface: 484.233	Hydrophilic surface: 22.888

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.