NCID-ZINC05082700

MMsINC code: MMs02438155

• Type: Neutral
• Formula: C₂₄H₂₆N₆O₇
• SMILES: O1C(COC(=O)C)C(N(C(=O)C)C)C(OC(=O)C)C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C24H26N6O7/c1-13(31)29(4)19-17(10-35-14(2)32)37-24(20(19)36-15(3)33)30-12-27-18-21(25-11-26-22(18)30)28-23(34)16-8-6-5-7-9-16/h5-9,11-12,17,19-20,24H,10H2,1-4H3,(H,25,26,28,34)/t17-,19+,20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=124.385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.507 g/mol
• logS: -4.72441
• SlogP: 1.4132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503979
• Sterimol/B1: 3.69191
• Sterimol/B2: 3.93104
• Sterimol/B3: 4.44648
• Sterimol/B4: 9.46015
• Sterimol/L: 20.6865

Surface and Volume Properties

• Accessible surface: 784.262
• Positive charged surface: 492.83
• Negative charged surface: 291.431
• Volume: 454.625
• Hydrophobic surface: 566.309
• Hydrophilic surface: 217.953

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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