MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00588307

Type: Neutral
Formula: C₂₀H₁₂N₂O

SMILES:

O(c1cccc(C#N)c1C#N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H12N2O/c21-13-17-7-4-8-20(19(17)14-22)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7991 kcal/mol

Physical Properties
Molecular Weight: 296.329 g/mol	logS: -6.29583	SlogP: 4.88927	Reactive groups: 0

Topological Properties
Globularity: 0.055462	Sterimol/B1: 3.13525	Sterimol/B2: 3.38689	Sterimol/B3: 3.92687
Sterimol/B4: 4.91466	Sterimol/L: 18.3411

Surface and Volume Properties
Accessible surface: 549.356	Positive charged surface: 256.244	Negative charged surface: 283.345	Volume: 292.875
Hydrophobic surface: 408.81	Hydrophilic surface: 140.546

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.