NCID-ZINC05120777

MMsINC code: MMs02442999

• Type: Neutral
• Formula: C₂₁H₂₄N₈O₆
• SMILES: O(C)c1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H24N8O6/c1-29(9-11-8-24-18-16(25-11)17(22)27-21(23)28-18)13-5-3-10(7-14(13)35-2)19(32)26-12(20(33)34)4-6-15(30)31/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=150.061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.473 g/mol
• logS: -3.29887
• SlogP: 0.5434
• Reactive groups: 0

Topological Properties

• Globularity: 0.065996
• Sterimol/B1: 1.99278
• Sterimol/B2: 5.85485
• Sterimol/B3: 5.86888
• Sterimol/B4: 6.75615
• Sterimol/L: 21.4842

Surface and Volume Properties

• Accessible surface: 778.017
• Positive charged surface: 553.675
• Negative charged surface: 224.343
• Volume: 423.625
• Hydrophobic surface: 329.3
• Hydrophilic surface: 448.717

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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