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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C=O)C(NC(=O)C([NH3+])C)CC(C)C |
| InChI: | InChI=1/C21H40N4O4/c1-12(2)8-16(11-26)23-20(28)17(9-13(3)4)25-21(29)18(10-14(5)6)24-19(27)15(7)22/h11-18H,8-10,22H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)/p+1/t15-,16-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.0424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.583 g/mol | logS: -4.81324 | SlogP: 0.4084 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0759027 | Sterimol/B1: 2.51084 | Sterimol/B2: 2.7424 | Sterimol/B3: 4.85133 | |||
| Sterimol/B4: 10.8257 | Sterimol/L: 17.676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.723 | Positive charged surface: 570.654 | Negative charged surface: 202.069 | Volume: 438.375 | |||
| Hydrophobic surface: 471.575 | Hydrophilic surface: 301.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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