LigandBoxID:D07175

NAME:Palonosetron;Aloxi
SMILES: O=C3c5cccc2CCCC(c52)CN3C4CN1CCC4CC1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07175

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H25N2O 297.422 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 2 -3.9526 -12.0487
LOGS LOGP    
-3.5855 4.2533    

Links to the same SMILES compounds

LIGANDBOX D05343 HTS1610-00158079 HTS1610-00158080 HTS1610-00606151 HTS1610-00606152
KSH2016-01632919
CHEMBL CHEMBL1189679 CHEMBL1190059 CHEMBL1191964 CHEMBL1194190 CHEMBL1276421
CHEMBL1720 CHEMBL540057 CHEMBL543136 CHEMBL545717
ZINC ZINC03795819 ZINC06094354 ZINC11681775 ZINC11681777
PUBCHEM 10804342 148211 15656882 15656883 15656884
178148 18651160 18651161 21868694 22866644 22866645
22866646 40466932 40582696 42105789 44206764 44206765
44217458 44217459 44217460 44217461 44322545 45256025
45264970 45371096 46198430 46198431 46198432 46198433
46198434 46198435 46198605 46198606 46198607 46198608
46198609 46198775 46198776 46198777 46198778 46198779
46198925 46198926 46198927 46198928 46198929 46199067
46199068 46199069 46199070 46199229 46199230 46199231
46199232 46199233 46199534 46199535 46199536 46199688
46199689 46199690 46199691 46199692 46199693 46199842
46199843 46199844 46199845 46199846 46200005 46200006
46200007 46200008 46200009 46200162 46200163 46200164
46200165 46200166 46200313 46200314 46200315 46200316
46200317 46200470 46200471 46200472 46200473 46200474
46200623 46200624 46200625 46200626 46200791 46200792
46200793 46200794 46200795 46782679 46782680 51489874
6337614 6918303 9882672


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