ANALYTICONDISCOVERY-ZINC05411973

MMsINC code: MMs00036526

• Type: Neutral
• Formula: C₂₉H₂₆N₄O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)-c2ccccc2)C1
• InChI: InChI=1/C29H26N4O5/c34-29(31-20-11-13-22(14-12-20)37-21-9-5-2-6-10-21)38-25-18-36-26-24(17-35-27(25)26)33-28-30-16-15-23(32-28)19-7-3-1-4-8-19/h1-16,24-27H,17-18H2,(H,31,34)(H,30,32,33)/t24-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=129.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.55 g/mol
• logS: -7.52004
• SlogP: 5.1313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0168329
• Sterimol/B1: 3.28279
• Sterimol/B2: 3.90907
• Sterimol/B3: 4.33617
• Sterimol/B4: 6.62696
• Sterimol/L: 28.5919

Surface and Volume Properties

• Accessible surface: 856.183
• Positive charged surface: 555.559
• Negative charged surface: 295.216
• Volume: 476.375
• Hydrophobic surface: 729.855
• Hydrophilic surface: 126.328

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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