MMsINC Database Search


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MMsINC code: MMs00008335

Type: Neutral
Formula: C₂₀H₁₄N₂

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)cccc2

InChI:

InChI=1/C20H14N2/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.278 kcal/mol

Physical Properties
Molecular Weight: 282.346 g/mol	logS: -5.47444	SlogP: 4.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0601926	Sterimol/B1: 2.78275	Sterimol/B2: 2.92354	Sterimol/B3: 3.60406
Sterimol/B4: 8.5089	Sterimol/L: 13.2272

Surface and Volume Properties
Accessible surface: 516.683	Positive charged surface: 289.802	Negative charged surface: 222.132	Volume: 284.75
Hydrophobic surface: 477.643	Hydrophilic surface: 39.04

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.