NCID-ZINC05841682

MMsINC code: MMs02505754

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)C)cccc5C)C2=O)cc1
• InChI: InChI=1/C29H32N2O3/c1-15(2)17-8-13-20-22(14-17)24-25(27-23(20)21-7-5-6-16(3)26(21)30-27)29(33)31(28(24)32)18-9-11-19(34-4)12-10-18/h5-7,9-12,15,17,20,22,24-25,30H,8,13-14H2,1-4H3/t17-,20+,22-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=160.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.586 g/mol
• logS: -8.02135
• SlogP: 5.92762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0434212
• Sterimol/B1: 2.28016
• Sterimol/B2: 2.52661
• Sterimol/B3: 4.38499
• Sterimol/B4: 13.3654
• Sterimol/L: 18.716

Surface and Volume Properties

• Accessible surface: 718.818
• Positive charged surface: 472.239
• Negative charged surface: 241.14
• Volume: 448.125
• Hydrophobic surface: 609.047
• Hydrophilic surface: 109.771

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