MMsINC Database Search


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MMsINC code: MMs00586112

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(n1cnc(c1-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16N2O/c25-22(19-14-8-3-9-15-19)24-16-23-20(17-10-4-1-5-11-17)21(24)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)=108.22 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.82868	SlogP: 4.9056	Reactive groups: 0

Topological Properties
Globularity: 0.166644	Sterimol/B1: 3.87149	Sterimol/B2: 4.65418	Sterimol/B3: 4.95387
Sterimol/B4: 6.34491	Sterimol/L: 15.3291

Surface and Volume Properties
Accessible surface: 558.771	Positive charged surface: 313.809	Negative charged surface: 244.962	Volume: 323.875
Hydrophobic surface: 517.808	Hydrophilic surface: 40.963

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.