LigandBoxID:D01977

NAME:Gefitinib;Iressa
SMILES: COc3cc4ncnc(c4cc3OCCCN1CCOCC1)Nc2ccc(c(c2)[Cl])F

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01977

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H25N4O3FCl 447.918 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 0 -4.1152 -10.8109
LOGS LOGP    
-4.7307 3.0961    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00000238 KSH2016-01632787
ZINC ZINC19632614
PUBCHEM 11457287 11600342 11650537 11650785 11677045
11719266 123631 16085318 16091478 17751818 19077490
19077503 24758197 44129654 44158623 44158624 44158625
44158626 44472512 44629454 46243752 46243753 46243754
46243764 46243765 46243766 46243767 46243782 46243783
46243784 46243932 46243933 46243934 46243935 46243936
46244016 46244017 46244018 46244019 46244099 46244100
46244101 46244102 46244184 46244185 46244186 46244187
46244270 46244271 46244272 46244273 46244365 46244366
46244367 46244368 46244464 46244465 46244466 46244467
46244548 46244549 46244550 46244551 46244633 46244634
46244635 46244636 46244719 46244720 46244721 46244722
46244805 46244806 46244807 46244808 46244893 46244894
46244895 46244981 49849311 49849312 52919067 52919545
52919546 52919666 52919667 52919668 52919669 52919788
52919789 52919790 56958784 59682551 9876242 9897544
9935745 9962069 9962812


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