NCID-ZINC01716542

MMsINC code: MMs02342144

• Type: Neutral
• Formula: C₁₉H₂₂N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2[nH]c3nc(nc(N)c3n2)N)C)cc1)CCC(O)=O
• InChI: InChI=1/C19H22N8O5/c1-27(8-12-23-14-15(20)25-19(21)26-16(14)24-12)10-4-2-9(3-5-10)17(30)22-11(18(31)32)6-7-13(28)29/h2-5,11H,6-8H2,1H3,(H,22,30)(H,28,29)(H,31,32)(H5,20,21,23,24,25,26)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=65.1384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.436 g/mol
• logS: -3.57533
• SlogP: 0.4679
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473017
• Sterimol/B1: 2.48438
• Sterimol/B2: 3.13166
• Sterimol/B3: 4.21019
• Sterimol/B4: 10.4305
• Sterimol/L: 18.5579

Surface and Volume Properties

• Accessible surface: 723.148
• Positive charged surface: 492.245
• Negative charged surface: 230.903
• Volume: 386.25
• Hydrophobic surface: 282.908
• Hydrophilic surface: 440.24

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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