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| SMILES: | O=C1NC(=NC=2NCCC(C1=2)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H25N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,12,14H,1,4,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/p-2/t12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=22.5871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -4.25263 | SlogP: -2.73683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651117 | Sterimol/B1: 2.44669 | Sterimol/B2: 3.89504 | Sterimol/B3: 6.19576 | |||
| Sterimol/B4: 6.20117 | Sterimol/L: 19.6776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.405 | Positive charged surface: 436.179 | Negative charged surface: 282.226 | Volume: 392.75 | |||
| Hydrophobic surface: 304.853 | Hydrophilic surface: 413.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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