MMsINC Database Search


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MMsINC code: MMs01391393

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O(C(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-22(26-19-14-8-3-9-15-19)21-16-20(17-10-4-1-5-11-17)23-24(21)18-12-6-2-7-13-18/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.85 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.20095	SlogP: 4.7585	Reactive groups: 0

Topological Properties
Globularity: 0.0513241	Sterimol/B1: 3.4233	Sterimol/B2: 3.56036	Sterimol/B3: 3.7845
Sterimol/B4: 7.27192	Sterimol/L: 17.5381

Surface and Volume Properties
Accessible surface: 600.536	Positive charged surface: 313.469	Negative charged surface: 287.066	Volume: 332.625
Hydrophobic surface: 548.818	Hydrophilic surface: 51.718

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.