NCID-ZINC01731322

MMsINC code: MMs02354210

• Type: Neutral
• Formula: C₂₃H₂₆N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2ccc3nc(nc(N)c3c2CC)N)cc1)CCC(O)=O
• InChI: InChI=1/C23H26N6O5/c1-2-15-13(5-8-16-19(15)20(24)29-23(25)28-16)11-26-14-6-3-12(4-7-14)21(32)27-17(22(33)34)9-10-18(30)31/h3-8,17,26H,2,9-11H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,28,29)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=95.3739 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.498 g/mol
• logS: -5.26418
• SlogP: 2.28287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466361
• Sterimol/B1: 1.969
• Sterimol/B2: 3.55627
• Sterimol/B3: 6.80803
• Sterimol/B4: 7.08355
• Sterimol/L: 21.6754

Surface and Volume Properties

• Accessible surface: 762.241
• Positive charged surface: 471.092
• Negative charged surface: 287.003
• Volume: 423.25
• Hydrophobic surface: 343.758
• Hydrophilic surface: 418.483

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0