LigandBoxID:D05629 | 2D | 3D |
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select 3D conformers: |
SDF file
|
MOL2 file
|
| KEGG_DRUG |
| D05629 |
| MOLECULAR_FORMULA | MOLECULAR_WEIGHT | MOLECULAR_CHARGE | NUM_OF_DONOR |
| C21H48N5O12 | 562.638 | 5 | 22 |
| NUM_OF_ACCEPTOR | NUM_OF_CHIRAL_ATOMS | LUMO | HOMO |
| 12 | 15 | -13.3160 | -20.7870 |
| LOGS | AGGREGATOR_PROBABILITY | CARCINOGENICITY_FN | CARCINOGENICITY_FN_AD |
| 0.441181908E+02 | 0.455144689E-30 | + | 2.2321 |
| PUBCHEM | 68557 | 9872451 |