ANALYTICONDISCOVERY-ZINC05433950

MMsINC code: MMs00037844

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₅
• SMILES: O1C2C(OCC2NC(=O)c2ccc(OC)cc2)C(Nc2nc(ccn2)-c2ccccc2OC)C1
• InChI: InChI=1/C25H26N4O5/c1-31-16-9-7-15(8-10-16)24(30)27-19-13-33-23-20(14-34-22(19)23)29-25-26-12-11-18(28-25)17-5-3-4-6-21(17)32-2/h3-12,19-20,22-23H,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t19-,20-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=133.346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.506 g/mol
• logS: -5.70531
• SlogP: 2.5375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169872
• Sterimol/B1: 2.08036
• Sterimol/B2: 3.36276
• Sterimol/B3: 3.99197
• Sterimol/B4: 8.95599
• Sterimol/L: 22.7764

Surface and Volume Properties

• Accessible surface: 779.612
• Positive charged surface: 566.3
• Negative charged surface: 207.351
• Volume: 432.25
• Hydrophobic surface: 665.635
• Hydrophilic surface: 113.977

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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