NCID-ZINC01579081

MMsINC code: MMs02236944

• Type: Ionized
• Formula: C₂₂H₂₂N₈O₅-2
• SMILES: O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc2CCCN(c2cc1)Cc1nc2c(nc(nc2N)N)nc1
• InChI: InChI=1/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-1-2-11-8-12(3-5-15(11)30)20(33)27-14(21(34)35)4-6-16(31)32/h3,5,8-9,14H,1-2,4,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t14-/m0/s1

Potential Energy
Epot(MMFF94)=89.0195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.469 g/mol
• logS: -4.15503
• SlogP: -1.81823
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661171
• Sterimol/B1: 4.16005
• Sterimol/B2: 4.77308
• Sterimol/B3: 4.77965
• Sterimol/B4: 6.15201
• Sterimol/L: 20.5914

Surface and Volume Properties

• Accessible surface: 748.671
• Positive charged surface: 466.743
• Negative charged surface: 281.928
• Volume: 420
• Hydrophobic surface: 306.083
• Hydrophilic surface: 442.588

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 4
• 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