Drug Information

Drug ID:  NPD2812
Drug Name:  
Molecular Formula:  C18H17N3O2
Canonical SMILES:  CNC(=O)c1ccc2c(c1)ccc(c2)C1(O)CCn2c1cnc2
Standard InCHI:  InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
Standard InCHIKey:  OZPFIJIOIVJZMN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2812

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 0.7546 NPC54981
Intermediate Similarity 0.7477 NPC282247
Intermediate Similarity 0.7467 NPC323244
Intermediate Similarity 0.7412 NPC328924
Intermediate Similarity 0.7407 NPC71238
Intermediate Similarity 0.7371 NPC54537
Intermediate Similarity 0.7325 NPC116622
Intermediate Similarity 0.7306 NPC242923
Intermediate Similarity 0.7297 NPC238945
Intermediate Similarity 0.7273 NPC74619
Intermediate Similarity 0.7256 NPC57398
Intermediate Similarity 0.7234 NPC295452
Intermediate Similarity 0.7234 NPC171393
Intermediate Similarity 0.7231 NPC63109
Intermediate Similarity 0.723 NPC474916
Intermediate Similarity 0.7202 NPC470786
Intermediate Similarity 0.72 NPC272174
Intermediate Similarity 0.7195 NPC153980
Intermediate Similarity 0.7195 NPC6865
Intermediate Similarity 0.7181 NPC229893
Intermediate Similarity 0.7174 NPC69843
Intermediate Similarity 0.7156 NPC225400
Intermediate Similarity 0.7149 NPC72956
Intermediate Similarity 0.7123 NPC472538
Intermediate Similarity 0.7123 NPC471155
Intermediate Similarity 0.7098 NPC177996
Intermediate Similarity 0.7098 NPC471192
Intermediate Similarity 0.7098 NPC147983
Intermediate Similarity 0.7093 NPC474896
Intermediate Similarity 0.7091 NPC116555
Intermediate Similarity 0.7091 NPC270241
Intermediate Similarity 0.7067 NPC472285
Intermediate Similarity 0.7061 NPC31097
Intermediate Similarity 0.7056 NPC156003
Intermediate Similarity 0.704 NPC471193
Intermediate Similarity 0.704 NPC471194
Intermediate Similarity 0.7032 NPC473376
Intermediate Similarity 0.7004 NPC308906
Remote Similarity 0.6996 NPC82370
Remote Similarity 0.6991 NPC212213
Remote Similarity 0.6991 NPC267811
Remote Similarity 0.6982 NPC61038
Remote Similarity 0.6972 NPC300183
Remote Similarity 0.6912 NPC131887
Remote Similarity 0.6909 NPC295548
Remote Similarity 0.69 NPC14686
Remote Similarity 0.6898 NPC472539
Remote Similarity 0.6898 NPC470787
Remote Similarity 0.6898 NPC472540
Remote Similarity 0.6867 NPC476491
Remote Similarity 0.6866 NPC472542
Remote Similarity 0.6866 NPC472541
Remote Similarity 0.6863 NPC77101
Remote Similarity 0.6861 NPC266249
Remote Similarity 0.6858 NPC31700
Remote Similarity 0.6858 NPC207866
Remote Similarity 0.6858 NPC54744
Remote Similarity 0.6856 NPC269270
Remote Similarity 0.6853 NPC476818
Remote Similarity 0.6847 NPC175602
Remote Similarity 0.6842 NPC16659
Remote Similarity 0.684 NPC94752
Remote Similarity 0.6835 NPC239954
Remote Similarity 0.6831 NPC107836
Remote Similarity 0.6828 NPC477979
Remote Similarity 0.6818 NPC471944
Remote Similarity 0.6816 NPC243850
Remote Similarity 0.6814 NPC110182
Remote Similarity 0.6812 NPC248601
Remote Similarity 0.6809 NPC326363
Remote Similarity 0.6808 NPC278434
Remote Similarity 0.6808 NPC17059
Remote Similarity 0.6806 NPC198673
Remote Similarity 0.6802 NPC472259
Remote Similarity 0.68 NPC123839
Remote Similarity 0.6798 NPC62995
Remote Similarity 0.6794 NPC265710
Remote Similarity 0.6789 NPC473814
Remote Similarity 0.6789 NPC227582
Remote Similarity 0.6789 NPC78767
Remote Similarity 0.6789 NPC471536
Remote Similarity 0.6778 NPC28945
Remote Similarity 0.6777 NPC48938
Remote Similarity 0.6776 NPC213629
Remote Similarity 0.6774 NPC280638
Remote Similarity 0.6774 NPC93390
Remote Similarity 0.677 NPC320968
Remote Similarity 0.6769 NPC27041
Remote Similarity 0.6758 NPC168911
Remote Similarity 0.6757 NPC317701
Remote Similarity 0.6756 NPC478158
Remote Similarity 0.6754 NPC478157
Remote Similarity 0.6751 NPC89987
Remote Similarity 0.6751 NPC207686
Remote Similarity 0.6745 NPC228835
Remote Similarity 0.6745 NPC207851
Remote Similarity 0.6744 NPC83111
Remote Similarity 0.674 NPC471603
Remote Similarity 0.674 NPC118940
Remote Similarity 0.6739 NPC475736
Remote Similarity 0.6739 NPC264285
Remote Similarity 0.6737 NPC470729
Remote Similarity 0.6737 NPC470730
Remote Similarity 0.6737 NPC477176
Remote Similarity 0.6737 NPC477175
Remote Similarity 0.6736 NPC39092
Remote Similarity 0.6732 NPC41717
Remote Similarity 0.6725 NPC36405
Remote Similarity 0.6723 NPC220852
Remote Similarity 0.6714 NPC477118
Remote Similarity 0.6714 NPC476341
Remote Similarity 0.6712 NPC141454
Remote Similarity 0.6709 NPC474877
Remote Similarity 0.6709 NPC475969
Remote Similarity 0.6709 NPC475859
Remote Similarity 0.6709 NPC477177
Remote Similarity 0.6697 NPC252338
Remote Similarity 0.6695 NPC325976
Remote Similarity 0.6694 NPC314882
Remote Similarity 0.6682 NPC477120
Remote Similarity 0.6682 NPC165599
Remote Similarity 0.6682 NPC98715
Remote Similarity 0.6682 NPC271792
Remote Similarity 0.6681 NPC162860
Remote Similarity 0.6681 NPC319232
Remote Similarity 0.6681 NPC165743
Remote Similarity 0.6681 NPC276657
Remote Similarity 0.6681 NPC24370
Remote Similarity 0.6667 NPC476817
Remote Similarity 0.6667 NPC473380
Remote Similarity 0.6667 NPC64436
Remote Similarity 0.6667 NPC54420
Remote Similarity 0.6667 NPC130570
Remote Similarity 0.6667 NPC11445
Remote Similarity 0.6667 NPC240088
Remote Similarity 0.6667 NPC473310
Remote Similarity 0.6653 NPC63279
Remote Similarity 0.6652 NPC81535
Remote Similarity 0.6652 NPC477043
Remote Similarity 0.6652 NPC322064
Remote Similarity 0.6651 NPC139763
Remote Similarity 0.6651 NPC317054
Remote Similarity 0.6639 NPC285343
Remote Similarity 0.6637 NPC127677
Remote Similarity 0.6637 NPC285192
Remote Similarity 0.6637 NPC258062
Remote Similarity 0.6637 NPC476073
Remote Similarity 0.6636 NPC476460
Remote Similarity 0.6635 NPC11126
Remote Similarity 0.6635 NPC213468
Remote Similarity 0.6633 NPC282531
Remote Similarity 0.6629 NPC477633
Remote Similarity 0.6625 NPC297642
Remote Similarity 0.6624 NPC16352
Remote Similarity 0.6623 NPC471197
Remote Similarity 0.6622 NPC471191
Remote Similarity 0.6621 NPC195239
Remote Similarity 0.6621 NPC157828
Remote Similarity 0.662 NPC321708
Remote Similarity 0.662 NPC470205
Remote Similarity 0.6611 NPC935
Remote Similarity 0.6611 NPC267078
Remote Similarity 0.6607 NPC53144
Remote Similarity 0.6606 NPC171317
Remote Similarity 0.6595 NPC477714
Remote Similarity 0.6595 NPC471198
Remote Similarity 0.6595 NPC469717
Remote Similarity 0.6594 NPC75634
Remote Similarity 0.6593 NPC46225
Remote Similarity 0.6593 NPC225821
Remote Similarity 0.6592 NPC475506
Remote Similarity 0.6589 NPC165495
Remote Similarity 0.6588 NPC284775
Remote Similarity 0.6587 NPC478006
Remote Similarity 0.6583 NPC474357
Remote Similarity 0.6581 NPC17305
Remote Similarity 0.658 NPC470731
Remote Similarity 0.658 NPC470732
Remote Similarity 0.6577 NPC106118
Remote Similarity 0.6577 NPC293917
Remote Similarity 0.6575 NPC326422
Remote Similarity 0.6574 NPC254762
Remote Similarity 0.6571 NPC469938
Remote Similarity 0.6571 NPC470548
Remote Similarity 0.657 NPC15801
Remote Similarity 0.6567 NPC48317
Remote Similarity 0.6562 NPC155143
Remote Similarity 0.6562 NPC211813
Remote Similarity 0.6562 NPC315467
Remote Similarity 0.6561 NPC74153
Remote Similarity 0.656 NPC117244
Remote Similarity 0.656 NPC473763
Remote Similarity 0.656 NPC138370
Remote Similarity 0.6556 NPC182222
Remote Similarity 0.6553 NPC220851
Remote Similarity 0.6552 NPC477715
Remote Similarity 0.6544 NPC472289
Remote Similarity 0.6543 NPC101350
Remote Similarity 0.6543 NPC41679
Remote Similarity 0.6542 NPC132329

Drug Structure

External Identifiers

TTD   DNCL002699
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   66577005
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  307.13
ALogP  -1.5409
MLogP  2.89
XLogP  2.852
HDA  5
HBD  2
Rotatable Bonds  5
TPSA  67.15
RO5 Violation  0