MMsINC Database Search


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MMsINC code: MMs00594359

Type: Neutral
Formula: C₂₀H₁₂N₂O

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2292 kcal/mol

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

Topological Properties
Globularity: 0.0617468	Sterimol/B1: 3.39566	Sterimol/B2: 3.96932	Sterimol/B3: 4.94381
Sterimol/B4: 6.04727	Sterimol/L: 17.3279

Surface and Volume Properties
Accessible surface: 544.637	Positive charged surface: 255.631	Negative charged surface: 279.12	Volume: 292.375
Hydrophobic surface: 401.026	Hydrophilic surface: 143.611

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.