NCID-ZINC01728309

MMsINC code: MMs02351713

• Type: Neutral
• Formula: C₂₀H₂₂N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc2C)nc(nc3N)N)cc1)CCC(O)=O
• InChI: InChI=1/C20H22N8O5/c1-9-13(25-15-16(21)27-20(22)28-17(15)24-9)8-23-11-4-2-10(3-5-11)18(31)26-12(19(32)33)6-7-14(29)30/h2-5,12,23H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=84.5225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.447 g/mol
• logS: -3.43093
• SlogP: 0.81892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414671
• Sterimol/B1: 2.41238
• Sterimol/B2: 2.55816
• Sterimol/B3: 6.06806
• Sterimol/B4: 8.66937
• Sterimol/L: 21.5196

Surface and Volume Properties

• Accessible surface: 743.914
• Positive charged surface: 479.167
• Negative charged surface: 264.747
• Volume: 394.25
• Hydrophobic surface: 287.76
• Hydrophilic surface: 456.154

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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