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| SMILES: | O(C)c1ccc(cc1)CCC(O)(C#CC[NH+]1CCCCC1c1cccnc1)C |
| InChI: | InChI=1/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3/p+1/t23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.524 g/mol | logS: -3.86238 | SlogP: 2.68278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664112 | Sterimol/B1: 2.16495 | Sterimol/B2: 2.72363 | Sterimol/B3: 4.54692 | |||
| Sterimol/B4: 10.2534 | Sterimol/L: 18.7683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.851 | Positive charged surface: 536.982 | Negative charged surface: 189.869 | Volume: 406.375 | |||
| Hydrophobic surface: 617.864 | Hydrophilic surface: 108.987 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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