MMsINC Database Search


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MMsINC code: MMs02635051

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O/c25-21-14-8-7-13-18(21)20-15-19(16-9-3-1-4-10-16)23-22(24-20)17-11-5-2-6-12-17/h1-15,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1758 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -7.40181	SlogP: 5.1832	Reactive groups: 0

Topological Properties
Globularity: 0.00169879	Sterimol/B1: 2.10421	Sterimol/B2: 2.17174	Sterimol/B3: 4.78221
Sterimol/B4: 9.82551	Sterimol/L: 14.9267

Surface and Volume Properties
Accessible surface: 581.66	Positive charged surface: 284.164	Negative charged surface: 280.889	Volume: 322.75
Hydrophobic surface: 522.625	Hydrophilic surface: 59.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.