MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03513931

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O2/c1-3-29-24-14-7-6-13-22(24)27-25(28)20-16-23(18-10-8-9-17(2)15-18)26-21-12-5-4-11-19(20)21/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)=130.078 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.1901	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.0381211	Sterimol/B1: 2.29796	Sterimol/B2: 2.37666	Sterimol/B3: 4.65939
Sterimol/B4: 11.4366	Sterimol/L: 17.1976

Surface and Volume Properties
Accessible surface: 681.738	Positive charged surface: 399.815	Negative charged surface: 271.098	Volume: 380.625
Hydrophobic surface: 611.173	Hydrophilic surface: 70.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.