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| SMILES: | O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C(NC(=O)C([NH3+])C)C(C)C |
| InChI: | InChI=1/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/p+1/t11-,12+,13-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.8075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.528 g/mol | logS: -2.8041 | SlogP: -1.2352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177118 | Sterimol/B1: 2.49842 | Sterimol/B2: 3.41836 | Sterimol/B3: 6.62604 | |||
| Sterimol/B4: 8.5658 | Sterimol/L: 16.302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.539 | Positive charged surface: 513.817 | Negative charged surface: 180.722 | Volume: 405.875 | |||
| Hydrophobic surface: 392.955 | Hydrophilic surface: 301.584 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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