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| SMILES: | O(CCCCNC(=O)C([NH3+])C(CC)C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C |
| InChI: | InChI=1/C26H46N2O2/c1-9-19(4)23(27)24(29)28-16-12-13-17-30-22-15-14-20(25(5,6)10-2)18-21(22)26(7,8)11-3/h14-15,18-19,23H,9-13,16-17,27H2,1-8H3,(H,28,29)/p+1/t19-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.0945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.674 g/mol | logS: -7.68046 | SlogP: 4.9936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0376018 | Sterimol/B1: 2.65406 | Sterimol/B2: 4.30459 | Sterimol/B3: 5.06958 | |||
| Sterimol/B4: 8.50625 | Sterimol/L: 22.1808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.838 | Positive charged surface: 621.257 | Negative charged surface: 193.582 | Volume: 482.25 | |||
| Hydrophobic surface: 593.221 | Hydrophilic surface: 221.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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