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| SMILES: | O(C(C)(C)C)C(=O)C(NC(=O)C(NC(=O)C1[NH2+]CCC1)Cc1ccccc1)CC(C) C |
| InChI: | InChI=1/C24H37N3O4/c1-16(2)14-20(23(30)31-24(3,4)5)27-22(29)19(15-17-10-7-6-8-11-17)26-21(28)18-12-9-13-25-18/h6-8,10-11,16,18-20,25H,9,12-15H2,1-5H3,(H,26,28)(H,27,29)/p+1/t18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.2651 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.585 g/mol | logS: -5.0092 | SlogP: 1.31227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653444 | Sterimol/B1: 2.22436 | Sterimol/B2: 2.97976 | Sterimol/B3: 4.648 | |||
| Sterimol/B4: 9.28161 | Sterimol/L: 17.8994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.972 | Positive charged surface: 547.873 | Negative charged surface: 206.099 | Volume: 450.375 | |||
| Hydrophobic surface: 555.864 | Hydrophilic surface: 198.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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