IBS-ZINC02227623

MMsINC code: MMs01809130

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)CCCCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1
• InChI: InChI=1/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26)/b19-16-

Potential Energy
Epot(MMFF94)=106.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -4.52592
• SlogP: 3.2187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0223626
• Sterimol/B1: 2.67939
• Sterimol/B2: 3.13475
• Sterimol/B3: 3.79526
• Sterimol/B4: 10.0237
• Sterimol/L: 20.9343

Surface and Volume Properties

• Accessible surface: 695.905
• Positive charged surface: 415.437
• Negative charged surface: 280.467
• Volume: 373.625
• Hydrophobic surface: 532.825
• Hydrophilic surface: 163.08

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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