MMsINC Database Search


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MMsINC code: MMs00233523

Type: Neutral
Formula: C₂₀H₁₄N₂

SMILES:

n1c(c2c(nc1-c1ccccc1)cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.766 kcal/mol

Physical Properties
Molecular Weight: 282.346 g/mol	logS: -7.21526	SlogP: 4.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0281238	Sterimol/B1: 2.62589	Sterimol/B2: 2.8951	Sterimol/B3: 2.94561
Sterimol/B4: 9.43549	Sterimol/L: 14.3485

Surface and Volume Properties
Accessible surface: 535.509	Positive charged surface: 276.918	Negative charged surface: 244.492	Volume: 285.375
Hydrophobic surface: 503.425	Hydrophilic surface: 32.084

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.