CHEMBLOCK-ZINC05221327

MMsINC code: MMs00580811

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₄
• SMILES: O(CCNC(=O)C(=O)NN\C(=C/C(=O)NCc1ccccc1)\C)C
• InChI: InChI=1/C16H22N4O4/c1-12(19-20-16(23)15(22)17-8-9-24-2)10-14(21)18-11-13-6-4-3-5-7-13/h3-7,10,19H,8-9,11H2,1-2H3,(H,17,22)(H,18,21)(H,20,23)/b12-10-

Potential Energy
Epot(MMFF94)=77.4674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.376 g/mol
• logS: -2.29481
• SlogP: -0.1436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0262607
• Sterimol/B1: 2.02046
• Sterimol/B2: 2.97368
• Sterimol/B3: 4.27075
• Sterimol/B4: 8.64249
• Sterimol/L: 21.2557

Surface and Volume Properties

• Accessible surface: 658.699
• Positive charged surface: 444.851
• Negative charged surface: 213.849
• Volume: 321.125
• Hydrophobic surface: 497.606
• Hydrophilic surface: 161.093

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