NCID-ZINC04896138

MMsINC code: MMs02413245

• Type: Neutral
• Formula: C₃₂H₄₄N₂O₄
• SMILES: OC1CC2=CCC3C4CCC(NC(=O)C5N(CCC5)C(OCc5ccccc5)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C32H44N2O4/c1-31-16-14-23(35)19-22(31)10-11-24-25-12-13-28(32(25,2)17-15-26(24)31)33-29(36)27-9-6-18-34(27)30(37)38-20-21-7-4-3-5-8-21/h3-5,7-8,10,23-28,35H,6,9,11-20H2,1-2H3,(H,33,36)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=147.481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.714 g/mol
• logS: -6.45552
• SlogP: 5.8625
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339655
• Sterimol/B1: 2.16284
• Sterimol/B2: 5.25697
• Sterimol/B3: 5.57269
• Sterimol/B4: 5.62184
• Sterimol/L: 25.3758

Surface and Volume Properties

• Accessible surface: 841.908
• Positive charged surface: 597.036
• Negative charged surface: 244.872
• Volume: 524.375
• Hydrophobic surface: 700.371
• Hydrophilic surface: 141.537

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0