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| SMILES: | O=C(NC(CCCC[NH3+])C=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)C |
| InChI: | InChI=1/C19H36N4O4/c1-12(2)10-16(21-14(5)25)18(26)23-17(13(3)4)19(27)22-15(11-24)8-6-7-9-20/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,27)(H,23,26)/p+1/t15-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.8205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.529 g/mol | logS: -2.71061 | SlogP: -0.2261 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.198363 | Sterimol/B1: 2.28484 | Sterimol/B2: 4.44043 | Sterimol/B3: 7.74322 | |||
| Sterimol/B4: 9.14445 | Sterimol/L: 14.3607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.843 | Positive charged surface: 553.299 | Negative charged surface: 190.544 | Volume: 406.25 | |||
| Hydrophobic surface: 451.795 | Hydrophilic surface: 292.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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