CHEMDIV-ZINC05145788

MMsINC code: MMs00991944

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₃
• SMILES: O=C1N2C(=Nc3c1cc(NC(=O)\C=C(/O)\N(Cc1ccccc1)C)cc3)CCCCC2
• InChI: InChI=1/C24H26N4O3/c1-27(16-17-8-4-2-5-9-17)23(30)15-22(29)25-18-11-12-20-19(14-18)24(31)28-13-7-3-6-10-21(28)26-20/h2,4-5,8-9,11-12,14-15,30H,3,6-7,10,13,16H2,1H3,(H,25,29)/b23-15-

Potential Energy
Epot(MMFF94)=70.7594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.497 g/mol
• logS: -4.82527
• SlogP: 4.4827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471103
• Sterimol/B1: 2.51085
• Sterimol/B2: 3.56407
• Sterimol/B3: 5.88361
• Sterimol/B4: 6.10917
• Sterimol/L: 21.0564

Surface and Volume Properties

• Accessible surface: 697.92
• Positive charged surface: 473.692
• Negative charged surface: 224.229
• Volume: 400.75
• Hydrophobic surface: 586.328
• Hydrophilic surface: 111.592

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