FDA-ZINC01529323

MMsINC code: MMs01725449

• Type: Neutral
• Formula: C₂₀H₂₂N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=101.048 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: 0.0906174
• Sterimol/B1: 2.50475
• Sterimol/B2: 3.81702
• Sterimol/B3: 5.90314
• Sterimol/B4: 9.35113
• Sterimol/L: 18.7188

Surface and Volume Properties

• Accessible surface: 727.9
• Positive charged surface: 488.881
• Negative charged surface: 239.019
• Volume: 398
• Hydrophobic surface: 281.984
• Hydrophilic surface: 445.916

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