ANALYTICONDISCOVERY-ZINC05415314

MMsINC code: MMs00037231

• Type: Neutral
• Formula: C₂₉H₃₂N₄O₄
• SMILES: O1C2C(OCC2OC(=O)NC2CCCCC2)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C29H32N4O4/c34-29(31-22-9-5-2-6-10-22)37-25-18-36-26-24(17-35-27(25)26)33-28-30-16-15-23(32-28)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1,3-4,7-8,11-16,22,24-27H,2,5-6,9-10,17-18H2,(H,31,34)(H,30,32,33)/t24-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=98.1365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.599 g/mol
• logS: -7.81099
• SlogP: 4.8162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0130714
• Sterimol/B1: 3.11428
• Sterimol/B2: 3.34365
• Sterimol/B3: 4.45016
• Sterimol/B4: 8.0164
• Sterimol/L: 28.2124

Surface and Volume Properties

• Accessible surface: 852.311
• Positive charged surface: 582.624
• Negative charged surface: 253.08
• Volume: 482.875
• Hydrophobic surface: 732.733
• Hydrophilic surface: 119.578

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