CHEMBRIDGE-ZINC02995388

MMsINC code: MMs00748244

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₃
• SMILES: O(CCNC(=O)C(=O)NC1CCCCC1)c1ccccc1Cc1ccccc1
• InChI: InChI=1/C23H28N2O3/c26-22(23(27)25-20-12-5-2-6-13-20)24-15-16-28-21-14-8-7-11-19(21)17-18-9-3-1-4-10-18/h1,3-4,7-11,14,20H,2,5-6,12-13,15-17H2,(H,24,26)(H,25,27)

Potential Energy
Epot(MMFF94)=82.6817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.488 g/mol
• logS: -5.05447
• SlogP: 3.22127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0834864
• Sterimol/B1: 2.27092
• Sterimol/B2: 3.70181
• Sterimol/B3: 4.99584
• Sterimol/B4: 9.29073
• Sterimol/L: 18.1285

Surface and Volume Properties

• Accessible surface: 696.415
• Positive charged surface: 463.811
• Negative charged surface: 232.604
• Volume: 386.625
• Hydrophobic surface: 606.733
• Hydrophilic surface: 89.682

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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