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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(CC)C)C(=O)N N |
| InChI: | InChI=1/C22H33N5O4/c1-6-13(2)18(20(29)27-23)26-19(28)17(25-21(30)31-22(3,4)5)11-14-12-24-16-10-8-7-9-15(14)16/h7-10,12-13,17-18,24H,6,11,23H2,1-5H3,(H,25,30)(H,26,28)(H,27,29)/t13-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=123.009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.537 g/mol | logS: -4.61786 | SlogP: 2.12447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119293 | Sterimol/B1: 4.08019 | Sterimol/B2: 4.94885 | Sterimol/B3: 6.79988 | |||
| Sterimol/B4: 8.17876 | Sterimol/L: 15.8188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.415 | Positive charged surface: 478.417 | Negative charged surface: 244.297 | Volume: 424.875 | |||
| Hydrophobic surface: 438.733 | Hydrophilic surface: 288.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.