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| SMILES: | O=C(NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)C)CC(C)C |
| InChI: | InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/p+1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-41.6449 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.41 g/mol | logS: -2.2347 | SlogP: -2.3355 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.166216 | Sterimol/B1: 3.67706 | Sterimol/B2: 5.3461 | Sterimol/B3: 5.7278 | |||
| Sterimol/B4: 6.05812 | Sterimol/L: 14.9439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.564 | Positive charged surface: 462.544 | Negative charged surface: 165.02 | Volume: 319.875 | |||
| Hydrophobic surface: 324.359 | Hydrophilic surface: 303.205 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| 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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