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| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)Cc1ccccc 1 |
| InChI: | InChI=1/C18H28N6O4/c1-11(17(27)28)23-16(26)14(10-12-6-3-2-4-7-12)24-15(25)13(19)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/p+1/t11-,13+,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.96171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.468 g/mol | logS: -2.71521 | SlogP: -4.97743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0729963 | Sterimol/B1: 3.60978 | Sterimol/B2: 3.93894 | Sterimol/B3: 5.23559 | |||
| Sterimol/B4: 8.87787 | Sterimol/L: 18.1406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.014 | Positive charged surface: 489.89 | Negative charged surface: 208.124 | Volume: 383.875 | |||
| Hydrophobic surface: 345.614 | Hydrophilic surface: 352.4 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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