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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(C)C)C(=O)N N |
| InChI: | InChI=1/C22H33N5O4/c1-13(2)10-17(20(29)27-23)25-19(28)18(26-21(30)31-22(3,4)5)11-14-12-24-16-9-7-6-8-15(14)16/h6-9,12-13,17-18,24H,10-11,23H2,1-5H3,(H,25,28)(H,26,30)(H,27,29)/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=133.287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.537 g/mol | logS: -4.93131 | SlogP: 2.12447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131283 | Sterimol/B1: 2.40416 | Sterimol/B2: 6.12785 | Sterimol/B3: 6.20517 | |||
| Sterimol/B4: 7.19145 | Sterimol/L: 16.1111 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.486 | Positive charged surface: 463.17 | Negative charged surface: 241.182 | Volume: 422.375 | |||
| Hydrophobic surface: 405.19 | Hydrophilic surface: 302.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.