MMsINC Database Search


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

MMsINC code: MMs01763429

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(N(C(=O)c2ccccc2)CC2=Cc3c(NC2=O)cccc3)cc1

InChI:

InChI=1/C25H22N2O3/c1-2-30-22-14-12-21(13-15-22)27(25(29)18-8-4-3-5-9-18)17-20-16-19-10-6-7-11-23(19)26-24(20)28/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.054 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.26071	SlogP: 4.7678	Reactive groups: 0

Topological Properties
Globularity: 0.10097	Sterimol/B1: 2.19919	Sterimol/B2: 2.98133	Sterimol/B3: 5.0853
Sterimol/B4: 9.99228	Sterimol/L: 17.7353

Surface and Volume Properties
Accessible surface: 659.865	Positive charged surface: 411.468	Negative charged surface: 248.397	Volume: 384.625
Hydrophobic surface: 548.603	Hydrophilic surface: 111.262

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.