MMsINC Database Search


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MMsINC code: MMs00609869

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O/c25-22(24-21-10-4-9-20-19(21)8-5-15-23-20)18-13-11-17(12-14-18)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)=118.771 kcal/mol

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

Topological Properties
Globularity: 0.0109905	Sterimol/B1: 2.65906	Sterimol/B2: 2.66484	Sterimol/B3: 4.45534
Sterimol/B4: 5.40059	Sterimol/L: 18.3379

Surface and Volume Properties
Accessible surface: 584.865	Positive charged surface: 298.54	Negative charged surface: 269.293	Volume: 322.25
Hydrophobic surface: 528.549	Hydrophilic surface: 56.316

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.