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| SMILES: | OC(=O)C1[NH+](CCCC1)C(c1ncccc1C)c1cc2c(nc1)cccc2 |
| InChI: | InChI=1/C22H23N3O2/c1-15-7-6-11-23-20(15)21(25-12-5-4-10-19(25)22(26)27)17-13-16-8-2-3-9-18(16)24-14-17/h2-3,6-9,11,13-14,19,21H,4-5,10,12H2,1H3,(H,26,27)/p+1/t19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.453 g/mol | logS: -3.39362 | SlogP: 2.64512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.334255 | Sterimol/B1: 2.67317 | Sterimol/B2: 4.19344 | Sterimol/B3: 6.63794 | |||
| Sterimol/B4: 7.96332 | Sterimol/L: 13.4306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.447 | Positive charged surface: 395.548 | Negative charged surface: 200.896 | Volume: 363.125 | |||
| Hydrophobic surface: 508.814 | Hydrophilic surface: 91.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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