ENAMINE-ZINC03245852

MMsINC code: MMs01327587

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₄
• SMILES: OC(=O)c1ccc(NN\C(\C(=N\Nc2ccc(cc2)C(O)=O)\CC)=C\C)cc1
• InChI: InChI=1/C20H22N4O4/c1-3-17(23-21-15-9-5-13(6-10-15)19(25)26)18(4-2)24-22-16-11-7-14(8-12-16)20(27)28/h3,5-12,21-23H,4H2,1-2H3,(H,25,26)(H,27,28)/b17-3-,24-18-

Potential Energy
Epot(MMFF94)=113.639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.42 g/mol
• logS: -3.37099
• SlogP: 3.7814
• Reactive groups: 0

Topological Properties

• Globularity: 0.17395
• Sterimol/B1: 2.12502
• Sterimol/B2: 2.58636
• Sterimol/B3: 6.69618
• Sterimol/B4: 10.073
• Sterimol/L: 17.8565

Surface and Volume Properties

• Accessible surface: 688.375
• Positive charged surface: 404.654
• Negative charged surface: 283.721
• Volume: 367.125
• Hydrophobic surface: 455.364
• Hydrophilic surface: 233.011

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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