PUBCHEM-ZINC06621222

MMsINC code: MMs03824381

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O(CC)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C23H26N2O4/c1-4-29-18-12-8-11-17(15-18)21(26)19-20(16-9-6-5-7-10-16)25(14-13-24(2)3)23(28)22(19)27/h5-12,15,19-20H,4,13-14H2,1-3H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=91.6532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.03642
• SlogP: 2.6939
• Reactive groups: 0

Topological Properties

• Globularity: 0.090096
• Sterimol/B1: 3.5618
• Sterimol/B2: 3.60211
• Sterimol/B3: 5.86445
• Sterimol/B4: 8.83212
• Sterimol/L: 19.2417

Surface and Volume Properties

• Accessible surface: 691.208
• Positive charged surface: 451.405
• Negative charged surface: 239.803
• Volume: 388.25
• Hydrophobic surface: 565.343
• Hydrophilic surface: 125.865

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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