PUBCHEM-ZINC02502087

MMsINC code: MMs02889881

• Type: Neutral
• Formula: C₂₈H₂₆N₂O₄
• SMILES: O(CC=C)c1cc(C)c(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(cc1)C
• InChI: InChI=1/C28H26N2O4/c1-4-14-34-22-11-12-23(19(3)15-22)26(31)24-25(21-9-7-18(2)8-10-21)30(28(33)27(24)32)17-20-6-5-13-29-16-20/h4-13,15-16,25,32H,1,14,17H2,2-3H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=120.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.526 g/mol
• logS: -5.86681
• SlogP: 5.40364
• Reactive groups: 1

Topological Properties

• Globularity: 0.106279
• Sterimol/B1: 2.0415
• Sterimol/B2: 3.44265
• Sterimol/B3: 4.87179
• Sterimol/B4: 10.2055
• Sterimol/L: 18.2589

Surface and Volume Properties

• Accessible surface: 689.083
• Positive charged surface: 434.52
• Negative charged surface: 254.563
• Volume: 444.375
• Hydrophobic surface: 497.713
• Hydrophilic surface: 191.37

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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