MMsINC Database Search


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MMsINC code: MMs00087983

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.526 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.33859	SlogP: 5.1541	Reactive groups: 0

Topological Properties
Globularity: 0.0122445	Sterimol/B1: 2.64798	Sterimol/B2: 2.75091	Sterimol/B3: 2.82797
Sterimol/B4: 10.3995	Sterimol/L: 16.6376

Surface and Volume Properties
Accessible surface: 588.048	Positive charged surface: 301.613	Negative charged surface: 275.364	Volume: 323.125
Hydrophobic surface: 539.463	Hydrophilic surface: 48.585

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.