CHEMDIV-ZINC06806530

MMsINC code: MMs01033976

• Type: Neutral
• Formula: C₂₄H₂₄N₄O₃
• SMILES: O=C1N2C(=Nc3c1cc(NC(=O)\C=C(/O)\N1CCc4c1cccc4)cc3)CCCCC2
• InChI: InChI=1/C24H24N4O3/c29-22(15-23(30)27-13-11-16-6-3-4-7-20(16)27)25-17-9-10-19-18(14-17)24(31)28-12-5-1-2-8-21(28)26-19/h3-4,6-7,9-10,14-15,30H,1-2,5,8,11-13H2,(H,25,29)/b23-15-

Potential Energy
Epot(MMFF94)=81.7979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.481 g/mol
• logS: -5.0651
• SlogP: 4.14697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0141535
• Sterimol/B1: 2.92032
• Sterimol/B2: 3.11501
• Sterimol/B3: 3.24935
• Sterimol/B4: 7.66795
• Sterimol/L: 21.0318

Surface and Volume Properties

• Accessible surface: 687.864
• Positive charged surface: 459.395
• Negative charged surface: 228.469
• Volume: 395.125
• Hydrophobic surface: 570.751
• Hydrophilic surface: 117.113

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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