PUBCHEM-ZINC00627565

MMsINC code: MMs02715570

• Type: Neutral
• Formula: C₂₅H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1c2c(ccc1)cccc2
• InChI: InChI=1/C25H24N2O4/c28-23(18-11-3-4-12-19(18)25(30)31)27-22-14-6-5-13-20(22)24(29)26-21-15-7-9-16-8-1-2-10-17(16)21/h1-2,5-10,13-15,18-19H,3-4,11-12H2,(H,26,29)(H,27,28)(H,30,31)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=111.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.477 g/mol
• logS: -6.52646
• SlogP: 4.9216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707269
• Sterimol/B1: 3.52288
• Sterimol/B2: 4.34268
• Sterimol/B3: 5.39914
• Sterimol/B4: 7.73772
• Sterimol/L: 18.1836

Surface and Volume Properties

• Accessible surface: 686.048
• Positive charged surface: 410.879
• Negative charged surface: 264.813
• Volume: 393.875
• Hydrophobic surface: 574.114
• Hydrophilic surface: 111.934

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1