Drug Information

Drug ID:  NPD7758
Drug Name:  Thonzonium
Molecular Formula:  C32H55N4O
Canonical SMILES:  CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C
Standard InCHI:  InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
Standard InCHIKey:  IOYZYMQFUSNATM-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7758

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7868 NPC242923
Intermediate Similarity 0.7598 NPC308906
Intermediate Similarity 0.7474 NPC472289
Intermediate Similarity 0.7442 NPC30540
Intermediate Similarity 0.7324 NPC160666
Intermediate Similarity 0.7268 NPC133140
Intermediate Similarity 0.7268 NPC195268
Intermediate Similarity 0.7222 NPC287437
Intermediate Similarity 0.7213 NPC471178
Intermediate Similarity 0.7189 NPC164664
Intermediate Similarity 0.7136 NPC471603
Intermediate Similarity 0.7104 NPC124542
Intermediate Similarity 0.7104 NPC471177
Intermediate Similarity 0.7104 NPC177404
Intermediate Similarity 0.7104 NPC59779
Intermediate Similarity 0.7081 NPC12100
Intermediate Similarity 0.7068 NPC144114
Intermediate Similarity 0.7068 NPC470474
Intermediate Similarity 0.7065 NPC232727
Intermediate Similarity 0.705 NPC4071
Intermediate Similarity 0.705 NPC476578
Intermediate Similarity 0.705 NPC476582
Intermediate Similarity 0.7045 NPC471323
Intermediate Similarity 0.7039 NPC113369
Intermediate Similarity 0.7039 NPC290689
Intermediate Similarity 0.7028 NPC17305
Intermediate Similarity 0.7024 NPC476465
Intermediate Similarity 0.702 NPC280638
Intermediate Similarity 0.7015 NPC477019
Intermediate Similarity 0.7015 NPC315957
Intermediate Similarity 0.701 NPC323345
Intermediate Similarity 0.701 NPC470164
Intermediate Similarity 0.7005 NPC476518
Remote Similarity 0.6968 NPC121658
Remote Similarity 0.6968 NPC476686
Remote Similarity 0.6968 NPC105758
Remote Similarity 0.6968 NPC476688
Remote Similarity 0.6968 NPC14651
Remote Similarity 0.6961 NPC16452
Remote Similarity 0.6961 NPC285558
Remote Similarity 0.6961 NPC26872
Remote Similarity 0.6961 NPC36229
Remote Similarity 0.6961 NPC476581
Remote Similarity 0.6959 NPC115595
Remote Similarity 0.6954 NPC92111
Remote Similarity 0.6952 NPC278874
Remote Similarity 0.6934 NPC250178
Remote Similarity 0.6931 NPC176538
Remote Similarity 0.6931 NPC121772
Remote Similarity 0.6931 NPC111624
Remote Similarity 0.692 NPC477805
Remote Similarity 0.692 NPC477796
Remote Similarity 0.692 NPC477795
Remote Similarity 0.692 NPC477806
Remote Similarity 0.6908 NPC174758
Remote Similarity 0.6904 NPC76748
Remote Similarity 0.6886 NPC56271
Remote Similarity 0.6884 NPC289786
Remote Similarity 0.6882 NPC97367
Remote Similarity 0.6875 NPC123976
Remote Similarity 0.6875 NPC167860
Remote Similarity 0.6866 NPC267928
Remote Similarity 0.6854 NPC17565
Remote Similarity 0.6853 NPC296527
Remote Similarity 0.6848 NPC26850
Remote Similarity 0.6842 NPC208060
Remote Similarity 0.6828 NPC224632
Remote Similarity 0.6816 NPC473053
Remote Similarity 0.6814 NPC31930
Remote Similarity 0.6812 NPC313189
Remote Similarity 0.6806 NPC130570
Remote Similarity 0.68 NPC307963
Remote Similarity 0.6791 NPC473057
Remote Similarity 0.6782 NPC224928
Remote Similarity 0.6779 NPC82548
Remote Similarity 0.6777 NPC162530
Remote Similarity 0.6769 NPC472067
Remote Similarity 0.6769 NPC472031
Remote Similarity 0.6769 NPC472066
Remote Similarity 0.6765 NPC234197
Remote Similarity 0.6765 NPC19872
Remote Similarity 0.6761 NPC473513
Remote Similarity 0.6749 NPC127085
Remote Similarity 0.6748 NPC245816
Remote Similarity 0.6748 NPC476138
Remote Similarity 0.6748 NPC475774
Remote Similarity 0.6746 NPC174672
Remote Similarity 0.6733 NPC194967
Remote Similarity 0.673 NPC202768
Remote Similarity 0.673 NPC112206
Remote Similarity 0.673 NPC296482
Remote Similarity 0.673 NPC53069
Remote Similarity 0.673 NPC202605
Remote Similarity 0.6729 NPC173080
Remote Similarity 0.6728 NPC65277
Remote Similarity 0.6719 NPC312872
Remote Similarity 0.6718 NPC219963
Remote Similarity 0.6718 NPC161887
Remote Similarity 0.6718 NPC266551
Remote Similarity 0.6718 NPC477891
Remote Similarity 0.6715 NPC329708
Remote Similarity 0.6715 NPC264166
Remote Similarity 0.6715 NPC274291
Remote Similarity 0.6715 NPC47059
Remote Similarity 0.6715 NPC118832
Remote Similarity 0.6715 NPC165349
Remote Similarity 0.6714 NPC274982
Remote Similarity 0.6711 NPC471614
Remote Similarity 0.6683 NPC329747
Remote Similarity 0.6681 NPC472068
Remote Similarity 0.6667 NPC168486
Remote Similarity 0.6667 NPC222592
Remote Similarity 0.6667 NPC469589
Remote Similarity 0.6651 NPC251160
Remote Similarity 0.6651 NPC135549
Remote Similarity 0.665 NPC13880
Remote Similarity 0.6636 NPC187145
Remote Similarity 0.6635 NPC470020
Remote Similarity 0.6633 NPC254762
Remote Similarity 0.6632 NPC108469
Remote Similarity 0.662 NPC213530
Remote Similarity 0.662 NPC193267
Remote Similarity 0.662 NPC236668
Remote Similarity 0.6619 NPC287208
Remote Similarity 0.6616 NPC20249
Remote Similarity 0.6614 NPC118511
Remote Similarity 0.6604 NPC208284
Remote Similarity 0.6589 NPC146976
Remote Similarity 0.6589 NPC470549
Remote Similarity 0.6579 NPC39092
Remote Similarity 0.6573 NPC171409
Remote Similarity 0.6573 NPC96405
Remote Similarity 0.657 NPC471311
Remote Similarity 0.657 NPC471313
Remote Similarity 0.6569 NPC251090
Remote Similarity 0.6566 NPC284559
Remote Similarity 0.6566 NPC84478
Remote Similarity 0.6561 NPC323244
Remote Similarity 0.6558 NPC170114
Remote Similarity 0.6552 NPC329541
Remote Similarity 0.655 NPC206251
Remote Similarity 0.655 NPC74382
Remote Similarity 0.6542 NPC266931
Remote Similarity 0.6538 NPC295898
Remote Similarity 0.6532 NPC314954
Remote Similarity 0.6524 NPC472111
Remote Similarity 0.6522 NPC329793
Remote Similarity 0.6517 NPC230805
Remote Similarity 0.6517 NPC224327
Remote Similarity 0.6516 NPC2497
Remote Similarity 0.6514 NPC471322
Remote Similarity 0.6498 NPC467439
Remote Similarity 0.6495 NPC26679
Remote Similarity 0.6495 NPC264176
Remote Similarity 0.6485 NPC134079
Remote Similarity 0.6484 NPC60621
Remote Similarity 0.6484 NPC310118
Remote Similarity 0.6482 NPC62069
Remote Similarity 0.648 NPC283152
Remote Similarity 0.6476 NPC210256
Remote Similarity 0.6474 NPC212125
Remote Similarity 0.6473 NPC201508
Remote Similarity 0.6468 NPC136924
Remote Similarity 0.6465 NPC271215
Remote Similarity 0.6465 NPC149471
Remote Similarity 0.6462 NPC475910
Remote Similarity 0.6462 NPC317054
Remote Similarity 0.6457 NPC315822
Remote Similarity 0.6444 NPC328924
Remote Similarity 0.6441 NPC132631
Remote Similarity 0.6441 NPC103687
Remote Similarity 0.6435 NPC171393
Remote Similarity 0.6435 NPC295452
Remote Similarity 0.6432 NPC185782
Remote Similarity 0.6432 NPC295228
Remote Similarity 0.6432 NPC176127
Remote Similarity 0.6429 NPC150447
Remote Similarity 0.6425 NPC122436
Remote Similarity 0.6425 NPC322482
Remote Similarity 0.6422 NPC473822
Remote Similarity 0.6422 NPC324149
Remote Similarity 0.6421 NPC285635
Remote Similarity 0.6421 NPC25899
Remote Similarity 0.6418 NPC204385
Remote Similarity 0.6416 NPC96584
Remote Similarity 0.6416 NPC255800
Remote Similarity 0.6409 NPC473317
Remote Similarity 0.6402 NPC188420
Remote Similarity 0.6402 NPC11464
Remote Similarity 0.6398 NPC475070
Remote Similarity 0.6396 NPC125597
Remote Similarity 0.6395 NPC476322
Remote Similarity 0.6393 NPC168209
Remote Similarity 0.6392 NPC473764
Remote Similarity 0.6392 NPC314940
Remote Similarity 0.639 NPC226202
Remote Similarity 0.639 NPC84853
Remote Similarity 0.6389 NPC471080
Remote Similarity 0.6389 NPC476287
Remote Similarity 0.6389 NPC469592

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  511.44
ALogP  -5.2122
MLogP  4.43
XLogP  10.234
HDA  3
HBD  0
Rotatable Bonds  26
TPSA  38.25
RO5 Violation  2