NCID-ZINC01579953

MMsINC code: MMs02237652

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)cc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C21H23N7O5/c1-28(10-12-4-7-14-17(24-12)18(22)27-21(23)26-14)13-5-2-11(3-6-13)19(31)25-15(20(32)33)8-9-16(29)30/h2-7,15H,8-10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,26,27)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=94.3023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.459 g/mol
• logS: -3.26957
• SlogP: 1.1398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902201
• Sterimol/B1: 2.49587
• Sterimol/B2: 3.97148
• Sterimol/B3: 5.83672
• Sterimol/B4: 9.24516
• Sterimol/L: 18.8709

Surface and Volume Properties

• Accessible surface: 737.021
• Positive charged surface: 486.971
• Negative charged surface: 250.05
• Volume: 402.875
• Hydrophobic surface: 312.447
• Hydrophilic surface: 424.574

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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