ANALYTICONDISCOVERY-ZINC05434003

MMsINC code: MMs00037900

• Type: Neutral
• Formula: C₂₈H₃₀N₄O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)C2CCCC2)C1
• InChI: InChI=1/C28H30N4O5/c33-28(30-19-10-12-21(13-11-19)36-20-8-2-1-3-9-20)37-24-17-35-25-23(16-34-26(24)25)32-27-29-15-14-22(31-27)18-6-4-5-7-18/h1-3,8-15,18,23-26H,4-7,16-17H2,(H,30,33)(H,29,31,32)/t23-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=130.96 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.571 g/mol
• logS: -6.77019
• SlogP: 5.1219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263665
• Sterimol/B1: 2.57157
• Sterimol/B2: 3.94836
• Sterimol/B3: 4.88374
• Sterimol/B4: 5.88936
• Sterimol/L: 28.0431

Surface and Volume Properties

• Accessible surface: 852.772
• Positive charged surface: 612.389
• Negative charged surface: 240.384
• Volume: 473.125
• Hydrophobic surface: 733.021
• Hydrophilic surface: 119.751

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