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| SMILES: | OCC(NC(=O)C1C=C2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1)CC |
| InChI: | InChI=1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/t13-,14-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.4729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.447 g/mol | logS: -2.62545 | SlogP: 0.50757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.181054 | Sterimol/B1: 2.39298 | Sterimol/B2: 3.25517 | Sterimol/B3: 5.91601 | |||
| Sterimol/B4: 8.01013 | Sterimol/L: 14.6163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.125 | Positive charged surface: 432.862 | Negative charged surface: 148.409 | Volume: 343.625 | |||
| Hydrophobic surface: 420.454 | Hydrophilic surface: 165.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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