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| SMILES: | O(C)c1c(OC)cc(cc1OC)C(N(C(=O)c1nccnc1)c1ccccc1)C(=O)NC1CCCCC 1 |
| InChI: | InChI=1/C28H32N4O5/c1-35-23-16-19(17-24(36-2)26(23)37-3)25(27(33)31-20-10-6-4-7-11-20)32(21-12-8-5-9-13-21)28(34)22-18-29-14-15-30-22/h5,8-9,12-18,20,25H,4,6-7,10-11H2,1-3H3,(H,31,33)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=233.575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.587 g/mol | logS: -4.44827 | SlogP: 4.4349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221767 | Sterimol/B1: 2.3231 | Sterimol/B2: 4.24118 | Sterimol/B3: 7.21233 | |||
| Sterimol/B4: 10.4352 | Sterimol/L: 16.8792 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.282 | Positive charged surface: 636.974 | Negative charged surface: 137.307 | Volume: 481.625 | |||
| Hydrophobic surface: 707.643 | Hydrophilic surface: 66.639 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.