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| SMILES: | OCC(NC(=O)C1C=C2C([NH+](C1)C)Cc1c3c2cccc3n(c1)C)CC |
| InChI: | InChI=1/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p+1/t14-,15+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.474 g/mol | logS: -2.51946 | SlogP: 0.87717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0387321 | Sterimol/B1: 2.84593 | Sterimol/B2: 4.09039 | Sterimol/B3: 5.02832 | |||
| Sterimol/B4: 6.73622 | Sterimol/L: 17.4631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.956 | Positive charged surface: 473.644 | Negative charged surface: 149.683 | Volume: 363.5 | |||
| Hydrophobic surface: 480.415 | Hydrophilic surface: 147.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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