NCID-ZINC05822463

MMsINC code: MMs02502406

• Type: Neutral
• Formula: C₂₆H₂₅N₅O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C3NCCC3)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C26H25N5O5/c1-2-26(35)18-10-21-22-16(12-31(21)24(33)17(18)13-36-25(26)34)15(14-6-3-4-7-19(14)29-22)11-28-30-23(32)20-8-5-9-27-20/h3-4,6-7,10-11,20,27,35H,2,5,8-9,12-13H2,1H3,(H,30,32)/b28-11-/t20-,26-/m0/s1

Potential Energy
Epot(MMFF94)=165.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.516 g/mol
• logS: -5.12223
• SlogP: 1.3945
• Reactive groups: 0

Topological Properties

• Globularity: 0.152705
• Sterimol/B1: 2.55194
• Sterimol/B2: 6.29241
• Sterimol/B3: 6.80373
• Sterimol/B4: 8.41776
• Sterimol/L: 15.2093

Surface and Volume Properties

• Accessible surface: 731.403
• Positive charged surface: 465.145
• Negative charged surface: 261.125
• Volume: 439.875
• Hydrophobic surface: 470.78
• Hydrophilic surface: 260.623

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0