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| SMILES: | O1C(N2C=C(C)C(=O)NC2=O)C([NH+]2CC(CC(CC2)C)(C)C)CC1CO |
| InChI: | InChI=1/C19H31N3O4/c1-12-5-6-21(11-19(3,4)8-12)15-7-14(10-23)26-17(15)22-9-13(2)16(24)20-18(22)25/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3,(H,20,24,25)/p+1/t12-,14-,15+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=56.2557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.482 g/mol | logS: -2.24363 | SlogP: 0.2589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195191 | Sterimol/B1: 2.25278 | Sterimol/B2: 4.19954 | Sterimol/B3: 4.76251 | |||
| Sterimol/B4: 9.2442 | Sterimol/L: 14.6694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.504 | Positive charged surface: 442.607 | Negative charged surface: 173.897 | Volume: 367.5 | |||
| Hydrophobic surface: 401.532 | Hydrophilic surface: 214.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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