NCID-ZINC05841679

MMsINC code: MMs02505753

• Type: Neutral
• Formula: C₃₂H₃₀N₂O₃
• SMILES: O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)c3ccccc3)C2=O)cc1
• InChI: InChI=1/C32H30N2O3/c1-18-8-15-26-25(16-18)27-23-14-9-20(19-6-4-3-5-7-19)17-24(23)28-29(30(27)33-26)32(36)34(31(28)35)21-10-12-22(37-2)13-11-21/h3-8,10-13,15-16,20,23-24,28-29,33H,9,14,17H2,1-2H3/t20-,23-,24-,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=164.006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.603 g/mol
• logS: -8.2913
• SlogP: 6.43922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473668
• Sterimol/B1: 3.13502
• Sterimol/B2: 4.42805
• Sterimol/B3: 4.57269
• Sterimol/B4: 11.9991
• Sterimol/L: 20.2929

Surface and Volume Properties

• Accessible surface: 772.771
• Positive charged surface: 479.841
• Negative charged surface: 287.022
• Volume: 475
• Hydrophobic surface: 691.888
• Hydrophilic surface: 80.883

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