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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5032 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: 0.132251 | Sterimol/B1: 3.67247 | Sterimol/B2: 4.79581 | Sterimol/B3: 5.66291 | |||
| Sterimol/B4: 6.27838 | Sterimol/L: 16.4474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.394 | Positive charged surface: 511.563 | Negative charged surface: 185.831 | Volume: 407.75 | |||
| Hydrophobic surface: 392.272 | Hydrophilic surface: 305.122 | |||||
| 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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