NCID-ZINC05810783

MMsINC code: MMs02500313

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2=O)cc1
• InChI: InChI=1/C29H32N2O3/c1-29(2,3)16-9-14-19-21(15-16)24-25(26-23(19)20-7-5-6-8-22(20)30-26)28(33)31(27(24)32)17-10-12-18(34-4)13-11-17/h5-8,10-13,16,19,21,24-25,30H,9,14-15H2,1-4H3/t16-,19+,21+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=145.938 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: 0.123756
• Sterimol/B1: 3.77941
• Sterimol/B2: 3.8845
• Sterimol/B3: 5.06707
• Sterimol/B4: 10.3178
• Sterimol/L: 17.5086

Surface and Volume Properties

• Accessible surface: 707.177
• Positive charged surface: 467.004
• Negative charged surface: 235.298
• Volume: 444.5
• Hydrophobic surface: 584.856
• Hydrophilic surface: 122.321

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