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| SMILES: | BrCC(=O)NC(C)(C)C1CCC([NH2+]CC(O)COc2c3c([nH]cc3)ccc2)(CC1)C |
| InChI: | InChI=1/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)/p+1/t16-,17-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.0107 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.455 g/mol | logS: -4.54515 | SlogP: 2.7096 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0485798 | Sterimol/B1: 1.98237 | Sterimol/B2: 3.69466 | Sterimol/B3: 5.02055 | |||
| Sterimol/B4: 7.68243 | Sterimol/L: 22.0849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.623 | Positive charged surface: 477.011 | Negative charged surface: 281.106 | Volume: 447.875 | |||
| Hydrophobic surface: 504.734 | Hydrophilic surface: 258.889 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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