ANALYTICONDISCOVERY-ZINC04221871

MMsINC code: MMs00030259

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)c2cccnc2)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C23H28N4O7/c1-34-15-6-4-13(5-7-15)9-16(20(24)30)27-22(32)23(33)10-17(19(29)18(28)11-23)26-21(31)14-3-2-8-25-12-14/h2-8,12,16-19,28-29,33H,9-11H2,1H3,(H2,24,30)(H,26,31)(H,27,32)/t16-,17-,18+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=141.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.498 g/mol
• logS: -2.54851
• SlogP: -1.35193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629078
• Sterimol/B1: 2.4467
• Sterimol/B2: 2.54313
• Sterimol/B3: 5.24722
• Sterimol/B4: 10.4136
• Sterimol/L: 20.3455

Surface and Volume Properties

• Accessible surface: 738.634
• Positive charged surface: 513.335
• Negative charged surface: 225.299
• Volume: 429.875
• Hydrophobic surface: 465.485
• Hydrophilic surface: 273.149

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0