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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/p+1/t8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-31.127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.372 g/mol | logS: -1.94548 | SlogP: -4.6787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115326 | Sterimol/B1: 3.7824 | Sterimol/B2: 3.97304 | Sterimol/B3: 4.93058 | |||
| Sterimol/B4: 5.76638 | Sterimol/L: 16.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.181 | Positive charged surface: 431.166 | Negative charged surface: 143.015 | Volume: 289.75 | |||
| Hydrophobic surface: 224.251 | Hydrophilic surface: 349.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 4 | |||
| 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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