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| SMILES: | O=C1NC(CC1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NCC)CO |
| InChI: | InChI=1/C16H28N4O5/c1-4-17-14(23)11(7-9(2)3)19-16(25)12(8-21)20-15(24)10-5-6-13(22)18-10/h9-12,21H,4-8H2,1-3H3,(H,17,23)(H,18,22)(H,19,25)(H,20,24)/t10-,11+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.5072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.423 g/mol | logS: -2.19744 | SlogP: -1.5909 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109494 | Sterimol/B1: 2.77096 | Sterimol/B2: 3.08708 | Sterimol/B3: 5.23221 | |||
| Sterimol/B4: 7.6271 | Sterimol/L: 19.1001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.076 | Positive charged surface: 465.68 | Negative charged surface: 175.396 | Volume: 338.625 | |||
| Hydrophobic surface: 377.956 | Hydrophilic surface: 263.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.