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| SMILES: | O(C(=O)c1cc(n(CC(=O)NC2CCCc3c2cccc3)c1C)-c1ccccc1)CC |
| InChI: | InChI=1/C26H28N2O3/c1-3-31-26(30)22-16-24(20-11-5-4-6-12-20)28(18(22)2)17-25(29)27-23-15-9-13-19-10-7-8-14-21(19)23/h4-8,10-12,14,16,23H,3,9,13,15,17H2,1-2H3,(H,27,29)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.521 g/mol | logS: -5.98095 | SlogP: 5.19589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508846 | Sterimol/B1: 2.46809 | Sterimol/B2: 4.0804 | Sterimol/B3: 5.29879 | |||
| Sterimol/B4: 10.2048 | Sterimol/L: 18.0119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.21 | Positive charged surface: 449.154 | Negative charged surface: 262.056 | Volume: 416.375 | |||
| Hydrophobic surface: 620.942 | Hydrophilic surface: 90.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.