NCID-ZINC01576152

MMsINC code: MMs02234764

• Type: Neutral
• Formula: C₂₂H₂₂N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)CC#C)cc1)CCC(O)=O
• InChI: InChI=1/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=101.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.469 g/mol
• logS: -4.16714
• SlogP: 0.538208
• Reactive groups: 0

Topological Properties

• Globularity: 0.044935
• Sterimol/B1: 2.47574
• Sterimol/B2: 3.44038
• Sterimol/B3: 4.0569
• Sterimol/B4: 12.4546
• Sterimol/L: 18.805

Surface and Volume Properties

• Accessible surface: 773.575
• Positive charged surface: 468.133
• Negative charged surface: 305.442
• Volume: 425.375
• Hydrophobic surface: 310.879
• Hydrophilic surface: 462.696

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0