NCID-ZINC05811685

MMsINC code: MMs02500988

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₃
• SMILES: O(C)c1cc2c3C4C(C5C(c3[nH]c2cc1)C(=O)N(C5=O)c1ccccc1)CC(CC4)C(C)(C)C
• InChI: InChI=1/C29H32N2O3/c1-29(2,3)16-10-12-19-20(14-16)24-25(28(33)31(27(24)32)17-8-6-5-7-9-17)26-23(19)21-15-18(34-4)11-13-22(21)30-26/h5-9,11,13,15-16,19-20,24-25,30H,10,12,14H2,1-4H3/t16-,19-,20+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=149.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.586 g/mol
• logS: -8.3761
• SlogP: 6.0093
• Reactive groups: 0

Topological Properties

• Globularity: 0.18038
• Sterimol/B1: 2.30772
• Sterimol/B2: 3.6951
• Sterimol/B3: 6.67163
• Sterimol/B4: 10.6619
• Sterimol/L: 15.8628

Surface and Volume Properties

• Accessible surface: 707.637
• Positive charged surface: 461.122
• Negative charged surface: 242.526
• Volume: 447.5
• Hydrophobic surface: 585.948
• Hydrophilic surface: 121.689

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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