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| SMILES: | O1C2C(C(C[NH2+]CCc3nc[nH]c3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C20H29N3O3/c1-12-4-3-5-13-8-16-17(18(24)20(12,13)2)15(19(25)26-16)10-21-7-6-14-9-22-11-23-14/h5,9,11-12,15-18,21,24H,3-4,6-8,10H2,1-2H3,(H,22,23)/p+1/t12-,15+,16-,17-,18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.5995 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.478 g/mol | logS: -2.18772 | SlogP: 0.80057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0936038 | Sterimol/B1: 2.27431 | Sterimol/B2: 2.64494 | Sterimol/B3: 5.06236 | |||
| Sterimol/B4: 7.5655 | Sterimol/L: 17.736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.32 | Positive charged surface: 472.746 | Negative charged surface: 136.573 | Volume: 360.375 | |||
| Hydrophobic surface: 408.348 | Hydrophilic surface: 200.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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