MMsINC Database Search


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MMsINC code: MMs00315812

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1cc(nc2c1cc(cc2C)C)C

InChI:

InChI=1/C25H22N2O/c1-16-13-17(2)24-21(14-16)22(15-18(3)26-24)25(28)27-23-12-8-7-11-20(23)19-9-5-4-6-10-19/h4-15H,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.615 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.31757	SlogP: 6.07936	Reactive groups: 0

Topological Properties
Globularity: 0.0429383	Sterimol/B1: 3.02768	Sterimol/B2: 3.07767	Sterimol/B3: 3.71881
Sterimol/B4: 9.07076	Sterimol/L: 15.7069

Surface and Volume Properties
Accessible surface: 645.755	Positive charged surface: 378.904	Negative charged surface: 258.015	Volume: 373.25
Hydrophobic surface: 616.625	Hydrophilic surface: 29.13

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.