PUBCHEM-ZINC00627329

MMsINC code: MMs02715469

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
• InChI: InChI=1/C23H26N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-3,6-9,12-13,17-18H,4-5,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=86.7711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.65409
• SlogP: 3.48857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884457
• Sterimol/B1: 2.26952
• Sterimol/B2: 4.46266
• Sterimol/B3: 5.45729
• Sterimol/B4: 9.12938
• Sterimol/L: 18.0689

Surface and Volume Properties

• Accessible surface: 677.925
• Positive charged surface: 435.702
• Negative charged surface: 242.223
• Volume: 383.375
• Hydrophobic surface: 552.344
• Hydrophilic surface: 125.581

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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