ANALYTICONDISCOVERY-ZINC04221759

MMsINC code: MMs00030136

• Type: Neutral
• Formula: C₂₃H₃₂N₈O₆
• SMILES: O(C(=O)C(NC(=O)C1N(CCC(n2nnc(C(=O)N)c2C(=O)N)C1)C(=O)c1n(ccc1)C)CC(C)C)C
• InChI: InChI=1/C23H32N8O6/c1-12(2)10-14(23(36)37-4)26-21(34)16-11-13(31-18(20(25)33)17(19(24)32)27-28-31)7-9-30(16)22(35)15-6-5-8-29(15)3/h5-6,8,12-14,16H,7,9-11H2,1-4H3,(H2,24,32)(H2,25,33)(H,26,34)/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=171.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.559 g/mol
• logS: -3.06244
• SlogP: -0.1811
• Reactive groups: 0

Topological Properties

• Globularity: 0.185718
• Sterimol/B1: 2.38015
• Sterimol/B2: 3.78244
• Sterimol/B3: 5.96305
• Sterimol/B4: 11.6283
• Sterimol/L: 17.1601

Surface and Volume Properties

• Accessible surface: 782.486
• Positive charged surface: 549.865
• Negative charged surface: 232.622
• Volume: 465.125
• Hydrophobic surface: 468.971
• Hydrophilic surface: 313.515

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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