NCID-ZINC05810791

MMsINC code: MMs02500318

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₃
• SMILES: O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2=O)ccc1
• InChI: InChI=1/C29H32N2O3/c1-29(2,3)16-12-13-19-21(14-16)24-25(26-23(19)20-10-5-6-11-22(20)30-26)28(33)31(27(24)32)17-8-7-9-18(15-17)34-4/h5-11,15-16,19,21,24-25,30H,12-14H2,1-4H3/t16-,19-,21+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=148.6 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: 0.20969
• Sterimol/B1: 3.56027
• Sterimol/B2: 5.60616
• Sterimol/B3: 5.60853
• Sterimol/B4: 9.0924
• Sterimol/L: 16.03

Surface and Volume Properties

• Accessible surface: 706.428
• Positive charged surface: 464.543
• Negative charged surface: 237.737
• Volume: 448
• Hydrophobic surface: 586.203
• Hydrophilic surface: 120.225

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