PUBCHEM-ZINC06294350

MMsINC code: MMs03662413

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: OC1=C(C(=O)c2ccccc2)C(N(CCCN(CC)CC)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C24H28N2O4/c1-3-25(4-2)14-9-15-26-21(18-12-8-13-19(27)16-18)20(23(29)24(26)30)22(28)17-10-6-5-7-11-17/h5-8,10-13,16,21,27,29H,3-4,9,14-15H2,1-2H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=79.4039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.25473
• SlogP: 3.7979
• Reactive groups: 1

Topological Properties

• Globularity: 0.219774
• Sterimol/B1: 3.68166
• Sterimol/B2: 5.19118
• Sterimol/B3: 5.57058
• Sterimol/B4: 8.87157
• Sterimol/L: 15.7214

Surface and Volume Properties

• Accessible surface: 715.331
• Positive charged surface: 450.567
• Negative charged surface: 264.764
• Volume: 406.875
• Hydrophobic surface: 513.992
• Hydrophilic surface: 201.339

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1