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| SMILES: | O1CCCC1C(=O)N1CC[NH+](CC1)CC(=O)NC(C)c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C25H31N3O3/c1-19(20-9-11-22(12-10-20)21-6-3-2-4-7-21)26-24(29)18-27-13-15-28(16-14-27)25(30)23-8-5-17-31-23/h2-4,6-7,9-12,19,23H,5,8,13-18H2,1H3,(H,26,29)/p+1/t19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.999 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -5.06854 | SlogP: 1.5324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0477687 | Sterimol/B1: 2.10025 | Sterimol/B2: 3.06033 | Sterimol/B3: 4.79099 | |||
| Sterimol/B4: 9.74262 | Sterimol/L: 21.5582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.498 | Positive charged surface: 539.125 | Negative charged surface: 224.19 | Volume: 432.75 | |||
| Hydrophobic surface: 647.623 | Hydrophilic surface: 119.875 | |||||
| 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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Ions/Tautomers related molecules
