NCID-ZINC01715867

MMsINC code: MMs02341625

• Type: Neutral
• Formula: C₂₃H₂₄N₆O₅
• SMILES: OC(=O)CC(NC(=O)c1ccc(NCc2ccc(cc2)-c2cnc(nc2N)N)cc1)CC(O)=O
• InChI: InChI=1/C23H24N6O5/c24-21-18(12-27-23(25)29-21)14-3-1-13(2-4-14)11-26-16-7-5-15(6-8-16)22(34)28-17(9-19(30)31)10-20(32)33/h1-8,12,17,26H,9-11H2,(H,28,34)(H,30,31)(H,32,33)(H4,24,25,27,29)

Potential Energy
Epot(MMFF94)=50.1318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.482 g/mol
• logS: -4.53489
• SlogP: 2.2343
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303071
• Sterimol/B1: 3.02037
• Sterimol/B2: 4.37745
• Sterimol/B3: 4.93438
• Sterimol/B4: 6.87386
• Sterimol/L: 23.2757

Surface and Volume Properties

• Accessible surface: 766.826
• Positive charged surface: 490.056
• Negative charged surface: 271.774
• Volume: 420.5
• Hydrophobic surface: 379.2
• Hydrophilic surface: 387.626

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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