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| SMILES: | OC(C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)C(=O)NC(Cc1ccccc1)C(=O)[ O-])C |
| InChI: | InChI=1/C19H30N6O5/c1-11(26)15(25-16(27)13(20)8-5-9-23-19(21)22)17(28)24-14(18(29)30)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15,26H,5,8-10,20H2,1H3,(H,24,28)(H,25,27)(H,29,30)(H4,21,22,23)/p+1/t11-,13+,14+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.494 g/mol | logS: -2.51267 | SlogP: -5.61653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133146 | Sterimol/B1: 4.25998 | Sterimol/B2: 5.22955 | Sterimol/B3: 5.8757 | |||
| Sterimol/B4: 7.23884 | Sterimol/L: 17.8499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.13 | Positive charged surface: 506.961 | Negative charged surface: 225.168 | Volume: 407 | |||
| Hydrophobic surface: 341.941 | Hydrophilic surface: 390.189 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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