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| SMILES: | O=C(NC(C(CC)C)C(=O)N)C(NC(=O)C[NH3+])C |
| InChI: | InChI=1/C11H22N4O3/c1-4-6(2)9(10(13)17)15-11(18)7(3)14-8(16)5-12/h6-7,9H,4-5,12H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/p+1/t6-,7-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.1547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 259.33 g/mol | logS: -1.45439 | SlogP: -2.2508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0980056 | Sterimol/B1: 2.35058 | Sterimol/B2: 2.55044 | Sterimol/B3: 5.01293 | |||
| Sterimol/B4: 6.64377 | Sterimol/L: 14.4666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.086 | Positive charged surface: 393.836 | Negative charged surface: 130.25 | Volume: 260.375 | |||
| Hydrophobic surface: 227.907 | Hydrophilic surface: 296.179 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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