Table 4.
Parameters of Lipinski’s rule of five and CDDOCK energy of compounds CQMU1901–1905.
| Name | MW | ALogP | ROTB | HBA | HBD | CDDOCK energy |
|---|---|---|---|---|---|---|
| CQMU1901 | 358 | 0.142 | 3 | 10 | 2 | −52.7057 |
| CQMU1902 | 375 | 0.710 | 3 | 10 | 1 | −59.5115 |
| CQMU1903 | 358 | −0.791 | 3 | 9 | 1 | −40.7534 |
| CQMU1904 | 389 | −0.311 | 3 | 9 | 2 | −38.3008 |
| CQMU1905 | 390 | 0.283 | 3 | 10 | 2 | −48.0729 |
MW: Molecular weight; ALogP: Log of the octanol-water partition coefficient using Ghose and Crippen’s method; ROTB: Rotatable bond; HBA: Hydrogen bond acceptor; HBD: Hydrogen bond donor; CDDOCK energy: The score calculated by DS software—a more negative score is favorable for binding. The CDDOCK energy of BMS22 and Compound 1 are −32.0942 and −46.6792, respectively.