NCID-ZINC05120912

MMsINC code: MMs02443118

• Type: Neutral
• Formula: C₂₀H₂₂N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)CCC(O)=O
• InChI: InChI=1/C20H22N8O5/c1-28(9-10-8-23-17-15(24-10)16(21)26-20(22)27-17)13-5-3-2-4-11(13)18(31)25-12(19(32)33)6-7-14(29)30/h2-5,8,12H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=149.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.447 g/mol
• logS: -3.24849
• SlogP: 0.5348
• Reactive groups: 0

Topological Properties

• Globularity: 0.101072
• Sterimol/B1: 2.63423
• Sterimol/B2: 4.68353
• Sterimol/B3: 5.9054
• Sterimol/B4: 8.05056
• Sterimol/L: 18.1562

Surface and Volume Properties

• Accessible surface: 703.161
• Positive charged surface: 478.22
• Negative charged surface: 224.941
• Volume: 396.625
• Hydrophobic surface: 301.979
• Hydrophilic surface: 401.182

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