CHEMBLOCK-ZINC05275309

MMsINC code: MMs00580909

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₄
• SMILES: OCCNC(=O)C(=O)NN\C(=C/C(=O)NC(C)c1ccccc1)\C
• InChI: InChI=1/C16H22N4O4/c1-11(19-20-16(24)15(23)17-8-9-21)10-14(22)18-12(2)13-6-4-3-5-7-13/h3-7,10,12,19,21H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,24)/b11-10-/t12-/m0/s1

Potential Energy
Epot(MMFF94)=83.1124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.376 g/mol
• logS: -2.27684
• SlogP: -0.4076
• Reactive groups: 0

Topological Properties

• Globularity: 0.0277606
• Sterimol/B1: 2.20919
• Sterimol/B2: 3.3813
• Sterimol/B3: 5.04006
• Sterimol/B4: 7.1245
• Sterimol/L: 20.5242

Surface and Volume Properties

• Accessible surface: 640.204
• Positive charged surface: 404.876
• Negative charged surface: 235.328
• Volume: 318.625
• Hydrophobic surface: 433.477
• Hydrophilic surface: 206.727

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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