CHEMDIV-ZINC06808291

MMsINC code: MMs01035790

• Type: Neutral
• Formula: C₂₂H₂₂N₄O₄
• SMILES: O(C)c1ccccc1NC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
• InChI: InChI=1/C22H22N4O4/c1-30-18-8-5-4-7-17(18)25-21(28)20(27)23-14-10-11-16-15(13-14)22(29)26-12-6-2-3-9-19(26)24-16/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,27)(H,25,28)

Potential Energy
Epot(MMFF94)=115.597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.442 g/mol
• logS: -4.97043
• SlogP: 3.3322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376061
• Sterimol/B1: 2.15736
• Sterimol/B2: 2.25402
• Sterimol/B3: 5.02817
• Sterimol/B4: 7.77675
• Sterimol/L: 20.5373

Surface and Volume Properties

• Accessible surface: 680.609
• Positive charged surface: 462.926
• Negative charged surface: 217.684
• Volume: 371.125
• Hydrophobic surface: 538.387
• Hydrophilic surface: 142.222

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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