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| SMILES: | Oc1ccc(N2CC[NH+](CC2)CC(=O)NC2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C22H27N3O2/c26-19-10-8-18(9-11-19)25-14-12-24(13-15-25)16-22(27)23-21-7-3-5-17-4-1-2-6-20(17)21/h1-2,4,6,8-11,21,26H,3,5,7,12-16H2,(H,23,27)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.485 g/mol | logS: -3.81401 | SlogP: 1.38637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0334258 | Sterimol/B1: 2.47741 | Sterimol/B2: 3.35293 | Sterimol/B3: 4.40079 | |||
| Sterimol/B4: 6.57439 | Sterimol/L: 20.7543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.319 | Positive charged surface: 469.637 | Negative charged surface: 192.682 | Volume: 374.625 | |||
| Hydrophobic surface: 549.081 | Hydrophilic surface: 113.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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