Drug Information

Drug ID:  NPD4201
Drug Name:  
Molecular Formula:  C20H29FN2O2
Canonical SMILES:  CCCCC1CCN(CC1)CCCN1C(=O)COc2c1ccc(c2)F
Standard InCHI:  InChI=1S/C20H29FN2O2/c1-2-3-5-16-8-12-22(13-9-16)10-4-11-23-18-7-6-17(21)14-19(18)25-15-20(23)24/h6-7,14,16H,2-5,8-13,15H2,1H3
Standard InCHIKey:  BWAKMLKESHKOHK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4201

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 0.7756 NPC168750
Intermediate Similarity 0.7727 NPC476475
Intermediate Similarity 0.7669 NPC315257
Intermediate Similarity 0.747 NPC301163
Intermediate Similarity 0.7358 NPC476462
Intermediate Similarity 0.7267 NPC260601
Intermediate Similarity 0.7257 NPC220560
Intermediate Similarity 0.72 NPC290069
Intermediate Similarity 0.7029 NPC471648
Intermediate Similarity 0.7013 NPC250476
Remote Similarity 0.6943 NPC231382
Remote Similarity 0.6906 NPC314659
Remote Similarity 0.6885 NPC262725
Remote Similarity 0.6882 NPC473004
Remote Similarity 0.6851 NPC197335
Remote Similarity 0.6851 NPC116096
Remote Similarity 0.6825 NPC314948
Remote Similarity 0.6806 NPC67904
Remote Similarity 0.6806 NPC138830
Remote Similarity 0.6798 NPC73280
Remote Similarity 0.6774 NPC473569
Remote Similarity 0.6739 NPC473007
Remote Similarity 0.6738 NPC470483
Remote Similarity 0.6737 NPC478049
Remote Similarity 0.6723 NPC33507
Remote Similarity 0.6708 NPC297584
Remote Similarity 0.6703 NPC87391
Remote Similarity 0.6687 NPC308197
Remote Similarity 0.6667 NPC29650
Remote Similarity 0.6667 NPC470484
Remote Similarity 0.6667 NPC283079
Remote Similarity 0.6667 NPC315632
Remote Similarity 0.6667 NPC470485
Remote Similarity 0.665 NPC329567
Remote Similarity 0.665 NPC330683
Remote Similarity 0.6649 NPC161804
Remote Similarity 0.6646 NPC208022
Remote Similarity 0.6632 NPC230313
Remote Similarity 0.6626 NPC138365
Remote Similarity 0.6622 NPC95977
Remote Similarity 0.6615 NPC112937
Remote Similarity 0.6615 NPC100863
Remote Similarity 0.6605 NPC266425
Remote Similarity 0.6596 NPC473008
Remote Similarity 0.6588 NPC242000
Remote Similarity 0.6579 NPC471825
Remote Similarity 0.6578 NPC21425
Remote Similarity 0.6576 NPC270301
Remote Similarity 0.6573 NPC314861
Remote Similarity 0.6568 NPC189908
Remote Similarity 0.6568 NPC9373
Remote Similarity 0.6557 NPC287152
Remote Similarity 0.6541 NPC98197
Remote Similarity 0.6541 NPC218323
Remote Similarity 0.6538 NPC473432
Remote Similarity 0.6534 NPC320064
Remote Similarity 0.6534 NPC231862
Remote Similarity 0.6534 NPC93653
Remote Similarity 0.6522 NPC70092
Remote Similarity 0.652 NPC77777
Remote Similarity 0.6486 NPC118776
Remote Similarity 0.6485 NPC307682
Remote Similarity 0.648 NPC471652
Remote Similarity 0.6467 NPC212850
Remote Similarity 0.6467 NPC189724
Remote Similarity 0.6467 NPC83289
Remote Similarity 0.6464 NPC471604
Remote Similarity 0.6462 NPC127178
Remote Similarity 0.6461 NPC118511
Remote Similarity 0.6442 NPC274732
Remote Similarity 0.6437 NPC476579
Remote Similarity 0.6432 NPC166169
Remote Similarity 0.6425 NPC24954
Remote Similarity 0.6425 NPC70172
Remote Similarity 0.6425 NPC254700
Remote Similarity 0.6425 NPC299582
Remote Similarity 0.6421 NPC45389
Remote Similarity 0.642 NPC473987
Remote Similarity 0.6414 NPC473422
Remote Similarity 0.6412 NPC247298
Remote Similarity 0.6407 NPC204156
Remote Similarity 0.6404 NPC57105
Remote Similarity 0.64 NPC476580
Remote Similarity 0.6398 NPC472163
Remote Similarity 0.6396 NPC311357
Remote Similarity 0.6382 NPC195787
Remote Similarity 0.6382 NPC246140
Remote Similarity 0.6373 NPC198401
Remote Similarity 0.6373 NPC243626
Remote Similarity 0.6369 NPC314113
Remote Similarity 0.6368 NPC477160
Remote Similarity 0.6368 NPC217294
Remote Similarity 0.6364 NPC471649
Remote Similarity 0.6364 NPC41216
Remote Similarity 0.6359 NPC71124
Remote Similarity 0.6355 NPC159815
Remote Similarity 0.635 NPC478075
Remote Similarity 0.6347 NPC470707
Remote Similarity 0.6337 NPC296085
Remote Similarity 0.6337 NPC245974
Remote Similarity 0.6324 NPC127082
Remote Similarity 0.6324 NPC285941
Remote Similarity 0.6324 NPC473006
Remote Similarity 0.6319 NPC313918
Remote Similarity 0.6313 NPC177404
Remote Similarity 0.6313 NPC473005
Remote Similarity 0.631 NPC288305
Remote Similarity 0.6308 NPC472191
Remote Similarity 0.6292 NPC57512
Remote Similarity 0.6286 NPC65277
Remote Similarity 0.6283 NPC110741
Remote Similarity 0.6281 NPC207971
Remote Similarity 0.6275 NPC264782
Remote Similarity 0.6264 NPC471651
Remote Similarity 0.6263 NPC470586
Remote Similarity 0.625 NPC268077
Remote Similarity 0.625 NPC255253
Remote Similarity 0.625 NPC26872
Remote Similarity 0.6243 NPC469829
Remote Similarity 0.6243 NPC71629
Remote Similarity 0.6236 NPC26850
Remote Similarity 0.6228 NPC205178
Remote Similarity 0.6228 NPC255817
Remote Similarity 0.6228 NPC251454
Remote Similarity 0.6228 NPC196609
Remote Similarity 0.6228 NPC73883
Remote Similarity 0.6228 NPC277042
Remote Similarity 0.6228 NPC230698
Remote Similarity 0.6228 NPC136330
Remote Similarity 0.6225 NPC471532
Remote Similarity 0.6222 NPC191863
Remote Similarity 0.6222 NPC289776
Remote Similarity 0.6222 NPC133470
Remote Similarity 0.6222 NPC315498
Remote Similarity 0.6222 NPC257763
Remote Similarity 0.6222 NPC230942
Remote Similarity 0.622 NPC196026
Remote Similarity 0.622 NPC200555
Remote Similarity 0.6218 NPC28510
Remote Similarity 0.6213 NPC231572
Remote Similarity 0.6209 NPC473502
Remote Similarity 0.6205 NPC132308
Remote Similarity 0.6201 NPC25084
Remote Similarity 0.6201 NPC471122
Remote Similarity 0.6201 NPC247639
Remote Similarity 0.6196 NPC172403
Remote Similarity 0.619 NPC220961
Remote Similarity 0.619 NPC469808
Remote Similarity 0.619 NPC99078
Remote Similarity 0.6188 NPC139506
Remote Similarity 0.6188 NPC292143
Remote Similarity 0.6182 NPC313466
Remote Similarity 0.6176 NPC314682
Remote Similarity 0.6172 NPC288110
Remote Similarity 0.6171 NPC7467
Remote Similarity 0.617 NPC85613
Remote Similarity 0.6169 NPC47059
Remote Similarity 0.6169 NPC165349
Remote Similarity 0.6169 NPC329708
Remote Similarity 0.6169 NPC274291
Remote Similarity 0.6169 NPC264166
Remote Similarity 0.6169 NPC118832
Remote Similarity 0.6168 NPC167096
Remote Similarity 0.6166 NPC174629
Remote Similarity 0.6163 NPC476567
Remote Similarity 0.6163 NPC136860
Remote Similarity 0.6163 NPC128019
Remote Similarity 0.6162 NPC5374
Remote Similarity 0.6158 NPC287208
Remote Similarity 0.6158 NPC302235
Remote Similarity 0.6154 NPC252107
Remote Similarity 0.6154 NPC254957
Remote Similarity 0.6154 NPC471124
Remote Similarity 0.6154 NPC220923
Remote Similarity 0.615 NPC283152
Remote Similarity 0.6149 NPC217277
Remote Similarity 0.6149 NPC328267
Remote Similarity 0.6145 NPC471953
Remote Similarity 0.6145 NPC113946
Remote Similarity 0.6143 NPC10653
Remote Similarity 0.6143 NPC318525
Remote Similarity 0.6143 NPC128115
Remote Similarity 0.6142 NPC272706
Remote Similarity 0.6141 NPC196091
Remote Similarity 0.614 NPC188163
Remote Similarity 0.614 NPC328750
Remote Similarity 0.614 NPC213206
Remote Similarity 0.614 NPC474915
Remote Similarity 0.614 NPC223242
Remote Similarity 0.6139 NPC477161
Remote Similarity 0.6138 NPC190461
Remote Similarity 0.6134 NPC22476
Remote Similarity 0.6133 NPC106786
Remote Similarity 0.6133 NPC85651
Remote Similarity 0.6131 NPC180647
Remote Similarity 0.6131 NPC196708
Remote Similarity 0.6126 NPC313886
Remote Similarity 0.6121 NPC160193
Remote Similarity 0.612 NPC127362
Remote Similarity 0.612 NPC472114

Drug Structure

External Identifiers

TTD   DNC000137
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9928284
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  348.22
ALogP  -1.8906
MLogP  3.11
XLogP  4.451
HDA  3
HBD  0
Rotatable Bonds  9
TPSA  32.78
RO5 Violation  0