NCID-ZINC05822464

MMsINC code: MMs02502408

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=161.998 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: 0.166467
• Sterimol/B1: 2.53213
• Sterimol/B2: 6.62706
• Sterimol/B3: 6.84336
• Sterimol/B4: 8.24391
• Sterimol/L: 15.4286

Surface and Volume Properties

• Accessible surface: 746.077
• Positive charged surface: 468.502
• Negative charged surface: 272.901
• Volume: 436.125
• Hydrophobic surface: 488.648
• Hydrophilic surface: 257.429

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