NCID-ZINC01723670

MMsINC code: MMs02347883

• Type: Neutral
• Formula: C₂₂H₂₆N₈O₅
• SMILES: OC(=O)C(NC(=O)c1cc(C)c(N(Cc2nc3c(nc(nc3N)N)nc2)C)c(c1)C)CCC(O)=O
• InChI: InChI=1/C22H26N8O5/c1-10-6-12(20(33)27-14(21(34)35)4-5-15(31)32)7-11(2)17(10)30(3)9-13-8-25-19-16(26-13)18(23)28-22(24)29-19/h6-8,14H,4-5,9H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=175.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.501 g/mol
• logS: -3.56943
• SlogP: 1.15164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678279
• Sterimol/B1: 2.3079
• Sterimol/B2: 4.59912
• Sterimol/B3: 5.39868
• Sterimol/B4: 8.14709
• Sterimol/L: 21.2919

Surface and Volume Properties

• Accessible surface: 769.613
• Positive charged surface: 514.893
• Negative charged surface: 254.719
• Volume: 427.75
• Hydrophobic surface: 327.983
• Hydrophilic surface: 441.63

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