Drug Information

Drug ID:  NPD1741
Drug Name:  
Molecular Formula:  C15H21N3O
Canonical SMILES:  CN(CCOC(c1ccnn1C)c1ccccc1)C
Standard InCHI:  InChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3
Standard InCHIKey:  DCMJBKFKXGPPMT-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1741

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 0.7391 NPC194967
Intermediate Similarity 0.7232 NPC211997
Intermediate Similarity 0.7222 NPC284678
Intermediate Similarity 0.7175 NPC134586
Intermediate Similarity 0.7127 NPC284559
Intermediate Similarity 0.7005 NPC198673
Remote Similarity 0.6983 NPC150048
Remote Similarity 0.6983 NPC203754
Remote Similarity 0.6914 NPC311276
Remote Similarity 0.6914 NPC102423
Remote Similarity 0.6898 NPC92111
Remote Similarity 0.6897 NPC131718
Remote Similarity 0.6895 NPC267928
Remote Similarity 0.689 NPC180504
Remote Similarity 0.6886 NPC471323
Remote Similarity 0.6872 NPC313791
Remote Similarity 0.6859 NPC168911
Remote Similarity 0.6859 NPC239954
Remote Similarity 0.6845 NPC76748
Remote Similarity 0.6816 NPC158129
Remote Similarity 0.6811 NPC62510
Remote Similarity 0.6791 NPC296527
Remote Similarity 0.6788 NPC19872
Remote Similarity 0.6769 NPC475774
Remote Similarity 0.6763 NPC477815
Remote Similarity 0.6755 NPC471593
Remote Similarity 0.6737 NPC307963
Remote Similarity 0.6728 NPC256893
Remote Similarity 0.6721 NPC141377
Remote Similarity 0.672 NPC282103
Remote Similarity 0.6703 NPC48938
Remote Similarity 0.6701 NPC121772
Remote Similarity 0.6667 NPC177404
Remote Similarity 0.6667 NPC472193
Remote Similarity 0.6667 NPC477888
Remote Similarity 0.6649 NPC123395
Remote Similarity 0.6649 NPC233936
Remote Similarity 0.6648 NPC230869
Remote Similarity 0.6633 NPC287208
Remote Similarity 0.6629 NPC476446
Remote Similarity 0.6629 NPC469785
Remote Similarity 0.6629 NPC469813
Remote Similarity 0.6629 NPC78375
Remote Similarity 0.6626 NPC324611
Remote Similarity 0.6624 NPC48564
Remote Similarity 0.6624 NPC265605
Remote Similarity 0.6624 NPC182570
Remote Similarity 0.6615 NPC135950
Remote Similarity 0.6612 NPC224764
Remote Similarity 0.6609 NPC259644
Remote Similarity 0.6609 NPC469786
Remote Similarity 0.6609 NPC469763
Remote Similarity 0.6609 NPC469765
Remote Similarity 0.6609 NPC25008
Remote Similarity 0.6609 NPC73952
Remote Similarity 0.6609 NPC469760
Remote Similarity 0.6599 NPC476138
Remote Similarity 0.6599 NPC245816
Remote Similarity 0.6598 NPC212213
Remote Similarity 0.6596 NPC171171
Remote Similarity 0.6591 NPC138018
Remote Similarity 0.6591 NPC129721
Remote Similarity 0.6591 NPC469762
Remote Similarity 0.6584 NPC471313
Remote Similarity 0.6584 NPC471311
Remote Similarity 0.658 NPC251090
Remote Similarity 0.658 NPC13880
Remote Similarity 0.6573 NPC471177
Remote Similarity 0.6573 NPC59779
Remote Similarity 0.6573 NPC124542
Remote Similarity 0.6571 NPC212376
Remote Similarity 0.6571 NPC75540
Remote Similarity 0.6571 NPC80597
Remote Similarity 0.6571 NPC70922
Remote Similarity 0.6571 NPC211572
Remote Similarity 0.6566 NPC165349
Remote Similarity 0.6566 NPC118832
Remote Similarity 0.6566 NPC47059
Remote Similarity 0.6566 NPC329708
Remote Similarity 0.6566 NPC264166
Remote Similarity 0.6566 NPC274291
Remote Similarity 0.6564 NPC287437
Remote Similarity 0.6562 NPC474177
Remote Similarity 0.6562 NPC84853
Remote Similarity 0.655 NPC476465
Remote Similarity 0.6545 NPC138370
Remote Similarity 0.6543 NPC188387
Remote Similarity 0.6543 NPC163421
Remote Similarity 0.6541 NPC42979
Remote Similarity 0.6536 NPC118511
Remote Similarity 0.6536 NPC40779
Remote Similarity 0.6534 NPC141353
Remote Similarity 0.6528 NPC133366
Remote Similarity 0.6527 NPC150259
Remote Similarity 0.6524 NPC469358
Remote Similarity 0.6514 NPC26872
Remote Similarity 0.6508 NPC474707
Remote Similarity 0.65 NPC471178
Remote Similarity 0.6494 NPC105818
Remote Similarity 0.6494 NPC24678
Remote Similarity 0.6489 NPC207851
Remote Similarity 0.6489 NPC204717
Remote Similarity 0.6488 NPC104049
Remote Similarity 0.6485 NPC123839
Remote Similarity 0.6484 NPC473764
Remote Similarity 0.6484 NPC314940
Remote Similarity 0.648 NPC103361
Remote Similarity 0.6477 NPC192306
Remote Similarity 0.6474 NPC204565
Remote Similarity 0.6471 NPC219963
Remote Similarity 0.6467 NPC328029
Remote Similarity 0.6464 NPC41717
Remote Similarity 0.6455 NPC314002
Remote Similarity 0.6453 NPC285731
Remote Similarity 0.6453 NPC159856
Remote Similarity 0.6453 NPC314372
Remote Similarity 0.645 NPC472287
Remote Similarity 0.645 NPC472286
Remote Similarity 0.645 NPC73767
Remote Similarity 0.645 NPC110126
Remote Similarity 0.6448 NPC470498
Remote Similarity 0.6447 NPC176538
Remote Similarity 0.6444 NPC263439
Remote Similarity 0.6444 NPC476118
Remote Similarity 0.644 NPC65215
Remote Similarity 0.644 NPC173028
Remote Similarity 0.6436 NPC220765
Remote Similarity 0.6433 NPC190296
Remote Similarity 0.6432 NPC56618
Remote Similarity 0.6425 NPC195268
Remote Similarity 0.6425 NPC255229
Remote Similarity 0.6425 NPC133140
Remote Similarity 0.6425 NPC81229
Remote Similarity 0.6422 NPC26679
Remote Similarity 0.6422 NPC118940
Remote Similarity 0.641 NPC109922
Remote Similarity 0.6408 NPC288349
Remote Similarity 0.6404 NPC212742
Remote Similarity 0.64 NPC327592
Remote Similarity 0.6398 NPC184964
Remote Similarity 0.6398 NPC151939
Remote Similarity 0.6394 NPC313804
Remote Similarity 0.6394 NPC315804
Remote Similarity 0.6393 NPC476518
Remote Similarity 0.6392 NPC106937
Remote Similarity 0.6392 NPC473178
Remote Similarity 0.6389 NPC282231
Remote Similarity 0.6387 NPC317030
Remote Similarity 0.6386 NPC266249
Remote Similarity 0.6383 NPC266551
Remote Similarity 0.6383 NPC161887
Remote Similarity 0.6383 NPC71037
Remote Similarity 0.6382 NPC473761
Remote Similarity 0.638 NPC212125
Remote Similarity 0.6378 NPC469938
Remote Similarity 0.6374 NPC49954
Remote Similarity 0.6374 NPC160105
Remote Similarity 0.6374 NPC474561
Remote Similarity 0.6374 NPC54988
Remote Similarity 0.6368 NPC295158
Remote Similarity 0.6368 NPC323345
Remote Similarity 0.6368 NPC470164
Remote Similarity 0.6368 NPC317373
Remote Similarity 0.6368 NPC20249
Remote Similarity 0.6364 NPC153769
Remote Similarity 0.6364 NPC477019
Remote Similarity 0.6359 NPC14651
Remote Similarity 0.6359 NPC121658
Remote Similarity 0.6355 NPC185782
Remote Similarity 0.6354 NPC97367
Remote Similarity 0.6353 NPC104483
Remote Similarity 0.6349 NPC176127
Remote Similarity 0.6348 NPC477889
Remote Similarity 0.6339 NPC319456
Remote Similarity 0.6339 NPC201700
Remote Similarity 0.6333 NPC279918
Remote Similarity 0.6332 NPC232727
Remote Similarity 0.6331 NPC105127
Remote Similarity 0.6331 NPC65408
Remote Similarity 0.6331 NPC84911
Remote Similarity 0.6324 NPC34508
Remote Similarity 0.6324 NPC111624
Remote Similarity 0.6321 NPC95783
Remote Similarity 0.6321 NPC3715
Remote Similarity 0.6318 NPC285558
Remote Similarity 0.6316 NPC469767
Remote Similarity 0.6316 NPC320394
Remote Similarity 0.6316 NPC469779
Remote Similarity 0.6316 NPC469761
Remote Similarity 0.6316 NPC469784
Remote Similarity 0.6316 NPC469780
Remote Similarity 0.6316 NPC469768
Remote Similarity 0.6316 NPC469783
Remote Similarity 0.6313 NPC26850
Remote Similarity 0.6313 NPC32200
Remote Similarity 0.6311 NPC476287
Remote Similarity 0.6311 NPC162530
Remote Similarity 0.631 NPC145885
Remote Similarity 0.631 NPC14113
Remote Similarity 0.631 NPC84827

Drug Structure

External Identifiers

TTD   DCL000753
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   132412
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  259.17
ALogP  0.152
MLogP  2.67
XLogP  2.879
HDA  4
HBD  0
Rotatable Bonds  9
TPSA  30.29
RO5 Violation  0