LigandBoxID:D07402

SMILES: OC(COCCN2CCN(C(c3ccc(cc3)[Cl])c1ccccc1)CC2)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D07402

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H26N2O3Cl 389.903 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -4.6657 -11.1164
LOGS LOGP    
-2.9953 3.5517    

Links to the same SMILES compounds

LIGANDBOX C07778 D00664 D07662 D08118 HTS1306-00074916
CHEMBL CHEMBL1000 CHEMBL1201113 CHEMBL1201190 CHEMBL1201191 CHEMBL1334217
CHEMBL1607273
ZINC ZINC19364229 ZINC19364229 ZINC19364229 ZINC19364230 ZINC19364230
ZINC19364230
PUBCHEM 11251502 11319552 11496129 11620518 11751569
11754067 150716 1548999 1549000 1549001 15977288
16081731 21202928 22391919 23627991 23711638 24847776
25181556 25207816 25212573 25212576 25212823 25213802
25213806 25214024 25214025 25214026 25214027 25214028
25214274 25215519 25215520 25215745 25215746 25215747
25215748 25215749 25215991 25215992 25215993 25215994
25216243 25216244 25216245 25216246 25222745 25230784
25230786 25241433 25241434 25241435 25241439 2678
28145930 28145931 42636478 4271543 44659863 45109875
45114138 46241377 52921560 53312564 54758491 55182
57414846 57515953 58442839 9551858 9825067 9830593
9850627 9850628 9853081 9873830 9955977 9959523


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