MMsINC Database Search


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MMsINC code: MMs00594356

Type: Neutral
Formula: C₂₁H₁₄N₂O₂

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H14N2O2/c22-13-17-6-7-21(12-18(17)14-23)25-20-10-8-19(9-11-20)24-15-16-4-2-1-3-5-16/h1-12H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2624 kcal/mol

Physical Properties
Molecular Weight: 326.355 g/mol	logS: -5.68773	SlogP: 5.06767	Reactive groups: 0

Topological Properties
Globularity: 0.0655361	Sterimol/B1: 3.14501	Sterimol/B2: 3.89754	Sterimol/B3: 4.26613
Sterimol/B4: 5.11089	Sterimol/L: 19.3704

Surface and Volume Properties
Accessible surface: 612.143	Positive charged surface: 314.925	Negative charged surface: 297.218	Volume: 320.75
Hydrophobic surface: 458.951	Hydrophilic surface: 153.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.