ANALYTICONDISCOVERY-ZINC03840123

MMsINC code: MMs00027013

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)c2cccnc2)C=1)C(=O)N
• InChI: InChI=1/C23H26N4O6/c1-33-16-6-4-13(5-7-16)9-18(21(24)30)27-23(32)15-10-17(20(29)19(28)11-15)26-22(31)14-3-2-8-25-12-14/h2-8,10,12,17-20,28-29H,9,11H2,1H3,(H2,24,30)(H,26,31)(H,27,32)/t17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=114.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.483 g/mol
• logS: -2.74484
• SlogP: -0.54673
• Reactive groups: 0

Topological Properties

• Globularity: 0.0968776
• Sterimol/B1: 2.56358
• Sterimol/B2: 2.86381
• Sterimol/B3: 6.78939
• Sterimol/B4: 9.41709
• Sterimol/L: 20.0421

Surface and Volume Properties

• Accessible surface: 738.731
• Positive charged surface: 496.517
• Negative charged surface: 242.214
• Volume: 415.875
• Hydrophobic surface: 465.334
• Hydrophilic surface: 273.397

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0