MMsINC Database Search


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MMsINC code: MMs03425983

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1CC)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-3-18-11-7-9-15-21(18)27-25(28)23-17(2)24(19-12-5-4-6-13-19)26-22-16-10-8-14-20(22)23/h4-16H,3H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.947 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.17475	SlogP: 6.02489	Reactive groups: 0

Topological Properties
Globularity: 0.127776	Sterimol/B1: 2.41357	Sterimol/B2: 4.39139	Sterimol/B3: 7.16033
Sterimol/B4: 7.8995	Sterimol/L: 16.7599

Surface and Volume Properties
Accessible surface: 640.802	Positive charged surface: 353.383	Negative charged surface: 280.412	Volume: 370.875
Hydrophobic surface: 580.716	Hydrophilic surface: 60.086

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.