CHEMDIV-ZINC06806506

MMsINC code: MMs01033841

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₄
• SMILES: O(C)c1ccccc1N/C(/O)=C/C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
• InChI: InChI=1/C23H24N4O4/c1-31-19-8-5-4-7-18(19)26-22(29)14-21(28)24-15-10-11-17-16(13-15)23(30)27-12-6-2-3-9-20(27)25-17/h4-5,7-8,10-11,13-14,26,29H,2-3,6,9,12H2,1H3,(H,24,28)/b22-14-

Potential Energy
Epot(MMFF94)=97.8333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.469 g/mol
• logS: -4.80066
• SlogP: 4.205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175239
• Sterimol/B1: 2.46565
• Sterimol/B2: 3.83815
• Sterimol/B3: 4.22187
• Sterimol/B4: 6.63648
• Sterimol/L: 21.2686

Surface and Volume Properties

• Accessible surface: 700.709
• Positive charged surface: 482.69
• Negative charged surface: 218.019
• Volume: 390.75
• Hydrophobic surface: 573.119
• Hydrophilic surface: 127.59

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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