NCID-ZINC05723170

MMsINC code: MMs02489874

• Type: Neutral
• Formula: C₂₂H₂₉N₅O₉
• SMILES: O1C(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1n1c2N=C(NC(=O)c2nc1)NC(=O)CC
• InChI: InChI=1/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32)/t11-,17+,18-,21+/m0/s1

Potential Energy
Epot(MMFF94)=99.6884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.5 g/mol
• logS: -3.61563
• SlogP: 0.7299
• Reactive groups: 1

Topological Properties

• Globularity: 0.10215
• Sterimol/B1: 2.22598
• Sterimol/B2: 5.66502
• Sterimol/B3: 6.76787
• Sterimol/B4: 7.67029
• Sterimol/L: 18.3104

Surface and Volume Properties

• Accessible surface: 762.527
• Positive charged surface: 520.577
• Negative charged surface: 241.95
• Volume: 448.125
• Hydrophobic surface: 461.759
• Hydrophilic surface: 300.768

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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