Drug Information

Drug ID:  NPD2559
Drug Name:  
Molecular Formula:  C17H21NO
Canonical SMILES:  C[NH+](CCOC(c1ccccc1)c1ccccc1)C
Standard InCHI:  InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1
Standard InCHIKey:  ZZVUWRFHKOJYTH-UHFFFAOYSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2559

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
High Similarity 0.949 NPC316797
High Similarity 0.8598 NPC24777
Intermediate Similarity 0.7944 NPC327226
Intermediate Similarity 0.7798 NPC226778
Intermediate Similarity 0.7798 NPC150254
Intermediate Similarity 0.7798 NPC304761
Intermediate Similarity 0.7798 NPC147000
Intermediate Similarity 0.7686 NPC328267
Intermediate Similarity 0.7653 NPC165212
Intermediate Similarity 0.7547 NPC215351
Intermediate Similarity 0.7547 NPC20142
Intermediate Similarity 0.7541 NPC255253
Intermediate Similarity 0.7523 NPC214200
Intermediate Similarity 0.7523 NPC228400
Intermediate Similarity 0.75 NPC303611
Intermediate Similarity 0.75 NPC226096
Intermediate Similarity 0.75 NPC290515
Intermediate Similarity 0.75 NPC164514
Intermediate Similarity 0.75 NPC108606
Intermediate Similarity 0.7478 NPC269340
Intermediate Similarity 0.7456 NPC292758
Intermediate Similarity 0.7456 NPC65855
Intermediate Similarity 0.7308 NPC304760
Intermediate Similarity 0.7295 NPC316896
Intermediate Similarity 0.728 NPC141739
Intermediate Similarity 0.728 NPC136112
Intermediate Similarity 0.728 NPC320242
Intermediate Similarity 0.7255 NPC95429
Intermediate Similarity 0.7203 NPC26524
Intermediate Similarity 0.7197 NPC231163
Intermediate Similarity 0.7197 NPC318591
Intermediate Similarity 0.7182 NPC475954
Intermediate Similarity 0.713 NPC186469
Intermediate Similarity 0.7105 NPC42383
Intermediate Similarity 0.7103 NPC119631
Intermediate Similarity 0.7087 NPC304538
Intermediate Similarity 0.7083 NPC10286
Intermediate Similarity 0.7083 NPC213
Intermediate Similarity 0.7069 NPC97811
Intermediate Similarity 0.7059 NPC106313
Intermediate Similarity 0.7043 NPC92623
Intermediate Similarity 0.7043 NPC135464
Intermediate Similarity 0.7027 NPC313918
Intermediate Similarity 0.7019 NPC58616
Intermediate Similarity 0.7019 NPC475710
Intermediate Similarity 0.7009 NPC240108
Intermediate Similarity 0.7009 NPC213156
Remote Similarity 0.6984 NPC211218
Remote Similarity 0.6967 NPC137096
Remote Similarity 0.6957 NPC154899
Remote Similarity 0.6957 NPC211551
Remote Similarity 0.6957 NPC233396
Remote Similarity 0.6947 NPC97870
Remote Similarity 0.6947 NPC247018
Remote Similarity 0.6947 NPC307123
Remote Similarity 0.6935 NPC321133
Remote Similarity 0.6923 NPC133162
Remote Similarity 0.6916 NPC220893
Remote Similarity 0.6897 NPC326801
Remote Similarity 0.6893 NPC475199
Remote Similarity 0.6893 NPC103326
Remote Similarity 0.6893 NPC329319
Remote Similarity 0.6893 NPC87299
Remote Similarity 0.6893 NPC99394
Remote Similarity 0.6893 NPC283012
Remote Similarity 0.6891 NPC21890
Remote Similarity 0.6887 NPC89377
Remote Similarity 0.6864 NPC265211
Remote Similarity 0.6864 NPC474272
Remote Similarity 0.6864 NPC306045
Remote Similarity 0.6863 NPC184030
Remote Similarity 0.6863 NPC164449
Remote Similarity 0.6857 NPC99482
Remote Similarity 0.685 NPC307020
Remote Similarity 0.6842 NPC154905
Remote Similarity 0.6842 NPC60373
Remote Similarity 0.6818 NPC23453
Remote Similarity 0.6814 NPC472318
Remote Similarity 0.6814 NPC98911
Remote Similarity 0.68 NPC476183
Remote Similarity 0.68 NPC263835
Remote Similarity 0.6797 NPC95733
Remote Similarity 0.6797 NPC62101
Remote Similarity 0.6796 NPC117180
Remote Similarity 0.6788 NPC204546
Remote Similarity 0.6786 NPC33168
Remote Similarity 0.6786 NPC325499
Remote Similarity 0.6783 NPC234305
Remote Similarity 0.6777 NPC123175
Remote Similarity 0.6777 NPC176730
Remote Similarity 0.6772 NPC298486
Remote Similarity 0.6759 NPC173443
Remote Similarity 0.6757 NPC5472
Remote Similarity 0.6757 NPC58674
Remote Similarity 0.6754 NPC245927
Remote Similarity 0.6752 NPC472315
Remote Similarity 0.6752 NPC113457
Remote Similarity 0.6752 NPC475203
Remote Similarity 0.6752 NPC474376
Remote Similarity 0.6752 NPC472316
Remote Similarity 0.6746 NPC476184
Remote Similarity 0.6746 NPC476281
Remote Similarity 0.6744 NPC29477
Remote Similarity 0.6731 NPC121478
Remote Similarity 0.6731 NPC73637
Remote Similarity 0.6729 NPC211237
Remote Similarity 0.6727 NPC265521
Remote Similarity 0.6726 NPC470161
Remote Similarity 0.6724 NPC85977
Remote Similarity 0.6723 NPC145638
Remote Similarity 0.6723 NPC290566
Remote Similarity 0.6723 NPC273837
Remote Similarity 0.672 NPC256369
Remote Similarity 0.672 NPC43275
Remote Similarity 0.6715 NPC189724
Remote Similarity 0.6715 NPC83289
Remote Similarity 0.6715 NPC212850
Remote Similarity 0.6699 NPC328178
Remote Similarity 0.6697 NPC172128
Remote Similarity 0.6696 NPC300166
Remote Similarity 0.6694 NPC265002
Remote Similarity 0.6694 NPC153795
Remote Similarity 0.6694 NPC42911
Remote Similarity 0.6694 NPC128368
Remote Similarity 0.6694 NPC290353
Remote Similarity 0.6693 NPC26285
Remote Similarity 0.6667 NPC95977
Remote Similarity 0.6667 NPC216468
Remote Similarity 0.6667 NPC51333
Remote Similarity 0.6667 NPC303370
Remote Similarity 0.6667 NPC323007
Remote Similarity 0.6667 NPC132078
Remote Similarity 0.6667 NPC78119
Remote Similarity 0.6641 NPC476278
Remote Similarity 0.6641 NPC471315
Remote Similarity 0.6641 NPC471314
Remote Similarity 0.6639 NPC182549
Remote Similarity 0.6639 NPC474544
Remote Similarity 0.6639 NPC1986
Remote Similarity 0.6639 NPC114741
Remote Similarity 0.6639 NPC469636
Remote Similarity 0.6635 NPC133050
Remote Similarity 0.6612 NPC166837
Remote Similarity 0.6612 NPC234376
Remote Similarity 0.661 NPC136962
Remote Similarity 0.6609 NPC42211
Remote Similarity 0.6609 NPC213730
Remote Similarity 0.6609 NPC294741
Remote Similarity 0.6606 NPC199567
Remote Similarity 0.6606 NPC1793
Remote Similarity 0.6606 NPC231591
Remote Similarity 0.6589 NPC217277
Remote Similarity 0.6589 NPC476241
Remote Similarity 0.6589 NPC285394
Remote Similarity 0.6589 NPC476260
Remote Similarity 0.6577 NPC321956
Remote Similarity 0.6574 NPC198747
Remote Similarity 0.656 NPC120075
Remote Similarity 0.656 NPC476266
Remote Similarity 0.6552 NPC91461
Remote Similarity 0.6552 NPC7686
Remote Similarity 0.6552 NPC40258
Remote Similarity 0.6549 NPC21959
Remote Similarity 0.6549 NPC26244
Remote Similarity 0.6547 NPC323204
Remote Similarity 0.6542 NPC474354
Remote Similarity 0.6538 NPC476179
Remote Similarity 0.6538 NPC476125
Remote Similarity 0.6535 NPC326232
Remote Similarity 0.6532 NPC473507
Remote Similarity 0.6532 NPC101139
Remote Similarity 0.6529 NPC475852
Remote Similarity 0.6529 NPC63345
Remote Similarity 0.6529 NPC2682
Remote Similarity 0.6525 NPC247298
Remote Similarity 0.6525 NPC470393
Remote Similarity 0.6525 NPC269457
Remote Similarity 0.6522 NPC118343
Remote Similarity 0.6522 NPC125732
Remote Similarity 0.6522 NPC471576
Remote Similarity 0.6509 NPC172984
Remote Similarity 0.6507 NPC206372
Remote Similarity 0.6507 NPC203424
Remote Similarity 0.6504 NPC120217
Remote Similarity 0.65 NPC75440
Remote Similarity 0.65 NPC201959
Remote Similarity 0.6496 NPC474365
Remote Similarity 0.6496 NPC68055
Remote Similarity 0.6496 NPC301943
Remote Similarity 0.6491 NPC473388
Remote Similarity 0.6491 NPC270654
Remote Similarity 0.6486 NPC71853
Remote Similarity 0.6484 NPC318357
Remote Similarity 0.6484 NPC273830
Remote Similarity 0.6481 NPC93843
Remote Similarity 0.6481 NPC474211
Remote Similarity 0.648 NPC301651
Remote Similarity 0.648 NPC473556
Remote Similarity 0.6471 NPC139658
Remote Similarity 0.6466 NPC289381

Drug Structure

External Identifiers

TTD   DAP000333
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   441281
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.17
ALogP  -1.4206
MLogP  3.11
XLogP  5.567
HDA  1
HBD  1
Rotatable Bonds  8
TPSA  13.67
RO5 Violation  1