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| SMILES: | O(CCC[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC(O)CCC=C)C |
| InChI: | InChI=1/C26H40N2O2/c1-6-7-11-25(29)21-27(16-9-18-30-5)20-24-10-8-17-28(24)19-22-12-14-23(15-13-22)26(2,3)4/h6,8,10,12-15,17,25,29H,1,7,9,11,16,18-21H2,2-5H3/p+1/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3623 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.626 g/mol | logS: -4.85826 | SlogP: 4.1152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108998 | Sterimol/B1: 4.32937 | Sterimol/B2: 4.86602 | Sterimol/B3: 6.83327 | |||
| Sterimol/B4: 9.33573 | Sterimol/L: 18.662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.903 | Positive charged surface: 584.748 | Negative charged surface: 208.155 | Volume: 467.25 | |||
| Hydrophobic surface: 627.119 | Hydrophilic surface: 165.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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