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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)C)CC(C)C |
| InChI: | InChI=1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/p+1/t15-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=-26.9165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.57 g/mol | logS: -3.96669 | SlogP: -1.8046 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.14754 | Sterimol/B1: 3.3034 | Sterimol/B2: 3.93482 | Sterimol/B3: 5.98486 | |||
| Sterimol/B4: 9.31029 | Sterimol/L: 19.343 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.75 | Positive charged surface: 561.94 | Negative charged surface: 205.809 | Volume: 438.5 | |||
| Hydrophobic surface: 404.44 | Hydrophilic surface: 363.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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