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| SMILES: | O(CC(O)C[NH2+]Cc1n(C)c(cc1)C)C1CCCc2c1cccc2 |
| InChI: | InChI=1/C20H28N2O2/c1-15-10-11-17(22(15)2)12-21-13-18(23)14-24-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-11,18,20-21,23H,5,7,9,12-14H2,1-2H3/p+1/t18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.8735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.464 g/mol | logS: -2.51339 | SlogP: 2.57309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359609 | Sterimol/B1: 2.77051 | Sterimol/B2: 3.84144 | Sterimol/B3: 4.28409 | |||
| Sterimol/B4: 5.96905 | Sterimol/L: 18.7406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.097 | Positive charged surface: 471.383 | Negative charged surface: 175.714 | Volume: 353.5 | |||
| Hydrophobic surface: 584.478 | Hydrophilic surface: 62.619 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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