NCID-ZINC05082696

MMsINC code: MMs02438154

• 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)=159.074 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: 0.115333
• Sterimol/B1: 2.29115
• Sterimol/B2: 4.52147
• Sterimol/B3: 7.33464
• Sterimol/B4: 9.99508
• Sterimol/L: 18.9301

Surface and Volume Properties

• Accessible surface: 773.243
• Positive charged surface: 490.612
• Negative charged surface: 282.631
• Volume: 451.375
• Hydrophobic surface: 551.407
• Hydrophilic surface: 221.836

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