ENAMINE-ZINC06886478

MMsINC code: MMs01711211

• Type: Neutral
• Formula: C₂₂H₂₄N₄O₄
• SMILES: O(CC(=O)NNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)c1ccccc1C
• InChI: InChI=1/C22H24N4O4/c1-14-7-3-6-10-20(14)30-13-21(28)25-26-22(29)19(24-15(2)27)11-16-12-23-18-9-5-4-8-17(16)18/h3-10,12,19,23H,11,13H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=129.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.458 g/mol
• logS: -4.35199
• SlogP: 1.74989
• Reactive groups: 0

Topological Properties

• Globularity: 0.014003
• Sterimol/B1: 2.8002
• Sterimol/B2: 2.89182
• Sterimol/B3: 3.20483
• Sterimol/B4: 7.84284
• Sterimol/L: 21.9594

Surface and Volume Properties

• Accessible surface: 696.393
• Positive charged surface: 419.181
• Negative charged surface: 273.319
• Volume: 386.375
• Hydrophobic surface: 517.752
• Hydrophilic surface: 178.641

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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