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| SMILES: | O(C(=O)CCCCCNC(OCc1ccccc1)=O)c1cc2c([nH]cc2CCNC(c2ccccc2)(c2 ccccc2)c2ccccc2)cc1 |
| InChI: | InChI=1/C43H43N3O4/c47-41(24-14-5-15-28-44-42(48)49-32-33-16-6-1-7-17-33)50-38-25-26-40-39(30-38)34(31-45-40)27-29-46-43(35-18-8-2-9-19-35,36-20-10-3-11-21-36)37-22-12-4-13-23-37/h1-4,6-13,16-23,25-26,30-31,45-46H,5,14-15,24,27-29,32H2,(H,44,48) |
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Potential Energy Epot(MMFF94)=163.97 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 665.834 g/mol | logS: -9.63113 | SlogP: 9.26217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643356 | Sterimol/B1: 3.56206 | Sterimol/B2: 4.93086 | Sterimol/B3: 8.06099 | |||
| Sterimol/B4: 10.7113 | Sterimol/L: 25.7313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1102.18 | Positive charged surface: 692.039 | Negative charged surface: 406.038 | Volume: 670.5 | |||
| Hydrophobic surface: 952.37 | Hydrophilic surface: 149.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.