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| SMILES: | OC(C(NC(=O)C1[NH2+]CCC1)C(=O)N1CCCC1C(=O)NC(C(=O)N)CO)C |
| InChI: | InChI=1/C17H29N5O6/c1-9(24)13(21-15(26)10-4-2-6-19-10)17(28)22-7-3-5-12(22)16(27)20-11(8-23)14(18)25/h9-13,19,23-24H,2-8H2,1H3,(H2,18,25)(H,20,27)(H,21,26)/p+1/t9-,10-,11-,12+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.6819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.456 g/mol | logS: -1.05026 | SlogP: -4.4688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137878 | Sterimol/B1: 2.2107 | Sterimol/B2: 3.11596 | Sterimol/B3: 5.98208 | |||
| Sterimol/B4: 8.60646 | Sterimol/L: 16.0406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.584 | Positive charged surface: 510.219 | Negative charged surface: 154.366 | Volume: 370.625 | |||
| Hydrophobic surface: 383.272 | Hydrophilic surface: 281.312 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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