CHEMBRIDGE-ZINC02074813

MMsINC code: MMs00701518

• Type: Neutral
• Formula: C₃₅H₅₀N₂O₂
• SMILES: O=C(NC1CCC(CC1)CC1CCC(NC(=O)c2ccc(cc2)C(C)(C)C)CC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C35H50N2O2/c1-34(2,3)28-15-11-26(12-16-28)32(38)36-30-19-7-24(8-20-30)23-25-9-21-31(22-10-25)37-33(39)27-13-17-29(18-14-27)35(4,5)6/h11-18,24-25,30-31H,7-10,19-23H2,1-6H3,(H,36,38)(H,37,39)/t24-,25-,30-,31+

Potential Energy
Epot(MMFF94)=132.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.797 g/mol
• logS: -10.7173
• SlogP: 7.9491
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428925
• Sterimol/B1: 3.96352
• Sterimol/B2: 4.28062
• Sterimol/B3: 4.57837
• Sterimol/B4: 8.7146
• Sterimol/L: 26.9708

Surface and Volume Properties

• Accessible surface: 927.593
• Positive charged surface: 634.551
• Negative charged surface: 293.041
• Volume: 571.25
• Hydrophobic surface: 763.795
• Hydrophilic surface: 163.798

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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