MMsINC Database Search


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MMsINC code: MMs00610162

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.149 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.36979	SlogP: 5.1541	Reactive groups: 0

Topological Properties
Globularity: 0.00774065	Sterimol/B1: 2.54499	Sterimol/B2: 2.68764	Sterimol/B3: 4.35428
Sterimol/B4: 5.46145	Sterimol/L: 18.9676

Surface and Volume Properties
Accessible surface: 588.23	Positive charged surface: 307.554	Negative charged surface: 264.384	Volume: 323
Hydrophobic surface: 541.62	Hydrophilic surface: 46.61

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

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Ions/Tautomers related molecules: no related molecules available.