PUBCHEM-ZINC05097101

MMsINC code: MMs03199802

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)Cc1ccccc1)C(C)C)Cc1ccccc1)CCC
• InChI: InChI=1/C25H32N2O4/c1-4-15-31-25(30)21(16-19-11-7-5-8-12-19)26-24(29)23(18(2)3)27-22(28)17-20-13-9-6-10-14-20/h5-14,18,21,23H,4,15-17H2,1-3H3,(H,26,29)(H,27,28)/t21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=119.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.541 g/mol
• logS: -5.26232
• SlogP: 3.05054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0919023
• Sterimol/B1: 2.27311
• Sterimol/B2: 3.65362
• Sterimol/B3: 5.85323
• Sterimol/B4: 9.79016
• Sterimol/L: 21.3058

Surface and Volume Properties

• Accessible surface: 752.063
• Positive charged surface: 483.005
• Negative charged surface: 269.059
• Volume: 432.375
• Hydrophobic surface: 620.266
• Hydrophilic surface: 131.797

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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