LigandBoxID:D07450

SMILES: NCCOCc2nc(c(c(c2C(OCC)=O)c1ccccc1[Cl])C(OC)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D07450

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H26N2O5Cl 409.890 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 1 -4.5337 -10.6131
LOGS LOGP    
-4.2247 2.5558    

Links to the same SMILES compounds

LIGANDBOX C06825 D00615 D02914 D08941 HTS1306-00118937
PDB_06X
CHEMBL CHEMBL1200402 CHEMBL1200984 CHEMBL1491
ZINC ZINC22055502
PUBCHEM 10119719 10128268 10147780 10175242 10191393
10196293 10197440 10231529 10239487 10256698 10300874
10301766 11239317 11272711 11284426 11284748 11330522
11365087 11387444 11433835 11478299 11564378 11578882
11586218 11592465 11599413 11629516 11635406 11658188
11700155 12991104 14271877 16123435 16220203 17940024
17940025 17940026 17940027 17940028 18183265 19918783
20631043 2162 22038610 22228524 22490303 22610243
22610244 23649457 23658571 24783654 24812737 24864111
25006623 25008698 25009942 25049916 25049917 25050795
25054368 25054369 25054370 25054371 25054372 25054624
25054625 25054626 25059954 25061231 25119533 25119534
25151400 25181568 25215280 25215281 25215517 25215518
28360896 28360899 29976793 44251612 44478554 44480766
44481892 44481893 44481894 44482473 44514994 44514995
44514996 44514997 44514998 44603288 44815623 44815624
45109859 45358916 45358917 45380682 45380683 46174133
46182704 46182705 46910916 46935348 46935349 46935350
46935351 46935361 46935362 46935363 46937648 46937839
46937840 49843470 49843510 49849414 49849415 49849416
49849417 49849418 53240491 53241119 53241216 53241217
53241218 53241219 53241312 53241624 53252999 53390175
53390364 53497445 54578497 54751749 56655897 56832778
56961665 57369230 57414198 57414199 57414200 57414201
57414202 57414214 57414215 57414337 58352584 60496
62888 6435922 6537149 9801597 9822750 9827983
9831508 9832448 9850652 9852394 9871695 9872548
9873547 9874185 9875796 9892976 9915992 9958889
9960108 9988495


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