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| SMILES: | O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCC[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C25H39N3O2/c1-24(2)15-20-16-25(3,17-24)18-28(20)23(30)21(14-19-10-6-4-7-11-19)27-22(29)12-8-5-9-13-26/h4,6-7,10-11,20-21H,5,8-9,12-18,26H2,1-3H3,(H,27,29)/p+1/t20-,21-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.6075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.614 g/mol | logS: -4.22656 | SlogP: 2.94337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0755039 | Sterimol/B1: 3.22223 | Sterimol/B2: 3.22905 | Sterimol/B3: 5.11777 | |||
| Sterimol/B4: 9.2927 | Sterimol/L: 19.1364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.851 | Positive charged surface: 575.685 | Negative charged surface: 179.166 | Volume: 446.375 | |||
| Hydrophobic surface: 577.842 | Hydrophilic surface: 177.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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