PUBCHEM-ZINC05487018

MMsINC code: MMs03283398

• Type: Ionized
• Formula: C₂₂H₂₄N₇O₄-
• SMILES: O1C(CCC(=O)NCCc2c3c([nH]c2)cccc3)C(O)C([O-])C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C22H24N7O4/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)15(33-22)5-6-16(30)24-8-7-12-9-25-14-4-2-1-3-13(12)14/h1-4,9-11,15,18-19,22,25,31H,5-8H2,(H,24,30)(H2,23,26,27)/q-1/t15-,18+,19+,22-/m1/s1

Potential Energy
Epot(MMFF94)=60.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.479 g/mol
• logS: -3.61227
• SlogP: 1.18177
• Reactive groups: 0

Topological Properties

• Globularity: 0.071737
• Sterimol/B1: 2.39508
• Sterimol/B2: 5.51537
• Sterimol/B3: 6.51945
• Sterimol/B4: 6.90752
• Sterimol/L: 20.9506

Surface and Volume Properties

• Accessible surface: 734.904
• Positive charged surface: 503.018
• Negative charged surface: 227.693
• Volume: 408.5
• Hydrophobic surface: 416.427
• Hydrophilic surface: 318.477

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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