Drug Information

Drug ID:  NPD1321
Drug Name:  
Molecular Formula:  C14H17ClN2O
Canonical SMILES:  O=C(c1ccc(cc1)Cl)N[C@H]1CN2CCC1CC2
Standard InCHI:  InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
Standard InCHIKey:  WECKJONDRAUFDD-ZDUSSCGKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1321

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 0.7638 NPC113099
Intermediate Similarity 0.7266 NPC126458
Intermediate Similarity 0.7063 NPC473418
Remote Similarity 0.6993 NPC316104
Remote Similarity 0.6993 NPC162417
Remote Similarity 0.6912 NPC27833
Remote Similarity 0.6906 NPC79698
Remote Similarity 0.6864 NPC305602
Remote Similarity 0.6864 NPC17497
Remote Similarity 0.6797 NPC167336
Remote Similarity 0.6748 NPC256452
Remote Similarity 0.6738 NPC322433
Remote Similarity 0.6692 NPC55529
Remote Similarity 0.6667 NPC291070
Remote Similarity 0.6667 NPC246757
Remote Similarity 0.6621 NPC473962
Remote Similarity 0.66 NPC471164
Remote Similarity 0.6515 NPC77294
Remote Similarity 0.6419 NPC474473
Remote Similarity 0.6418 NPC313981
Remote Similarity 0.6403 NPC320656
Remote Similarity 0.64 NPC316906
Remote Similarity 0.6383 NPC71684
Remote Similarity 0.6349 NPC329430
Remote Similarity 0.6338 NPC268534
Remote Similarity 0.6323 NPC313850
Remote Similarity 0.6259 NPC239357
Remote Similarity 0.6241 NPC473498
Remote Similarity 0.6232 NPC471318
Remote Similarity 0.623 NPC258046
Remote Similarity 0.6212 NPC275467
Remote Similarity 0.6198 NPC169016
Remote Similarity 0.6197 NPC279385
Remote Similarity 0.6197 NPC179605
Remote Similarity 0.619 NPC473661
Remote Similarity 0.6188 NPC117032
Remote Similarity 0.6182 NPC113056
Remote Similarity 0.6182 NPC138293
Remote Similarity 0.6174 NPC207428
Remote Similarity 0.6173 NPC84317
Remote Similarity 0.617 NPC220698
Remote Similarity 0.6164 NPC473329
Remote Similarity 0.6154 NPC103292
Remote Similarity 0.6144 NPC469560
Remote Similarity 0.6143 NPC315276
Remote Similarity 0.6143 NPC285926
Remote Similarity 0.6143 NPC14672
Remote Similarity 0.6142 NPC71140
Remote Similarity 0.6138 NPC22746
Remote Similarity 0.6131 NPC181390
Remote Similarity 0.6127 NPC291962
Remote Similarity 0.6127 NPC226143
Remote Similarity 0.6127 NPC177684
Remote Similarity 0.6098 NPC154478
Remote Similarity 0.6084 NPC161956
Remote Similarity 0.6084 NPC112373
Remote Similarity 0.6084 NPC258531
Remote Similarity 0.6071 NPC473573
Remote Similarity 0.6069 NPC254698
Remote Similarity 0.6067 NPC40364
Remote Similarity 0.6065 NPC2823
Remote Similarity 0.6045 NPC476198
Remote Similarity 0.6043 NPC57051
Remote Similarity 0.6042 NPC475915
Remote Similarity 0.6042 NPC314192
Remote Similarity 0.6042 NPC257490
Remote Similarity 0.6037 NPC222029
Remote Similarity 0.6036 NPC472118
Remote Similarity 0.6027 NPC222466
Remote Similarity 0.6027 NPC192533
Remote Similarity 0.6016 NPC474974
Remote Similarity 0.6013 NPC471123
Remote Similarity 0.6013 NPC325599
Remote Similarity 0.6 NPC33742
Remote Similarity 0.6 NPC45033
Remote Similarity 0.6 NPC246904
Remote Similarity 0.5988 NPC189116
Remote Similarity 0.5987 NPC313352
Remote Similarity 0.5987 NPC266425
Remote Similarity 0.5986 NPC470545
Remote Similarity 0.5986 NPC101719
Remote Similarity 0.5984 NPC119677
Remote Similarity 0.5984 NPC470926
Remote Similarity 0.5974 NPC122553
Remote Similarity 0.5974 NPC132636
Remote Similarity 0.5973 NPC111428
Remote Similarity 0.5972 NPC302169
Remote Similarity 0.5972 NPC200964
Remote Similarity 0.5966 NPC12857
Remote Similarity 0.5956 NPC172170
Remote Similarity 0.5944 NPC470546
Remote Similarity 0.5935 NPC238412
Remote Similarity 0.5933 NPC472245
Remote Similarity 0.5929 NPC276949
Remote Similarity 0.5929 NPC35850
Remote Similarity 0.5926 NPC67043
Remote Similarity 0.5918 NPC285394
Remote Similarity 0.5917 NPC279527
Remote Similarity 0.5917 NPC214960
Remote Similarity 0.5915 NPC470544
Remote Similarity 0.5909 NPC470205
Remote Similarity 0.5904 NPC276085
Remote Similarity 0.5897 NPC130251
Remote Similarity 0.5896 NPC471310
Remote Similarity 0.589 NPC26285
Remote Similarity 0.5878 NPC472258
Remote Similarity 0.5867 NPC473322
Remote Similarity 0.5867 NPC209389
Remote Similarity 0.5862 NPC14849
Remote Similarity 0.586 NPC470301
Remote Similarity 0.5855 NPC257390
Remote Similarity 0.5854 NPC104070
Remote Similarity 0.5854 NPC149263
Remote Similarity 0.5852 NPC38262
Remote Similarity 0.585 NPC474082
Remote Similarity 0.585 NPC175726
Remote Similarity 0.5846 NPC108339
Remote Similarity 0.5844 NPC300299
Remote Similarity 0.5843 NPC477887
Remote Similarity 0.5839 NPC119326
Remote Similarity 0.5838 NPC328611
Remote Similarity 0.5833 NPC322598
Remote Similarity 0.5829 NPC131450
Remote Similarity 0.5829 NPC147298
Remote Similarity 0.5829 NPC182057
Remote Similarity 0.5828 NPC179224
Remote Similarity 0.581 NPC17273
Remote Similarity 0.581 NPC135601
Remote Similarity 0.581 NPC141612
Remote Similarity 0.5809 NPC143516
Remote Similarity 0.5798 NPC271642
Remote Similarity 0.5793 NPC473002
Remote Similarity 0.5789 NPC255447
Remote Similarity 0.578 NPC242269
Remote Similarity 0.5774 NPC472102
Remote Similarity 0.5774 NPC309531
Remote Similarity 0.5772 NPC470343
Remote Similarity 0.5772 NPC472244
Remote Similarity 0.5769 NPC322040
Remote Similarity 0.5766 NPC130898
Remote Similarity 0.5766 NPC471447
Remote Similarity 0.5766 NPC474973
Remote Similarity 0.5766 NPC474804
Remote Similarity 0.5764 NPC476440
Remote Similarity 0.5762 NPC150863
Remote Similarity 0.5758 NPC122493
Remote Similarity 0.5758 NPC293628
Remote Similarity 0.5758 NPC10781
Remote Similarity 0.5758 NPC469903
Remote Similarity 0.5754 NPC133003
Remote Similarity 0.5753 NPC316582
Remote Similarity 0.575 NPC98269
Remote Similarity 0.575 NPC136002
Remote Similarity 0.575 NPC325662
Remote Similarity 0.574 NPC176983
Remote Similarity 0.5734 NPC101139
Remote Similarity 0.5732 NPC66936
Remote Similarity 0.5732 NPC83214
Remote Similarity 0.5724 NPC314431
Remote Similarity 0.5724 NPC200589
Remote Similarity 0.5724 NPC280807
Remote Similarity 0.5714 NPC319579
Remote Similarity 0.5714 NPC473003
Remote Similarity 0.5714 NPC98976
Remote Similarity 0.5706 NPC109787
Remote Similarity 0.5704 NPC291610
Remote Similarity 0.5698 NPC66490
Remote Similarity 0.5695 NPC105114
Remote Similarity 0.5695 NPC239990
Remote Similarity 0.5695 NPC152850
Remote Similarity 0.5695 NPC89923
Remote Similarity 0.5695 NPC71933
Remote Similarity 0.5695 NPC307437
Remote Similarity 0.5695 NPC72473
Remote Similarity 0.5695 NPC58827
Remote Similarity 0.5695 NPC305717
Remote Similarity 0.569 NPC161861
Remote Similarity 0.5682 NPC471320
Remote Similarity 0.5682 NPC471319
Remote Similarity 0.568 NPC73644
Remote Similarity 0.5679 NPC324445
Remote Similarity 0.5677 NPC253476
Remote Similarity 0.5676 NPC39818
Remote Similarity 0.5674 NPC275410
Remote Similarity 0.5667 NPC316141
Remote Similarity 0.5667 NPC139658
Remote Similarity 0.5662 NPC164859
Remote Similarity 0.566 NPC301760
Remote Similarity 0.566 NPC43477
Remote Similarity 0.5658 NPC469666
Remote Similarity 0.5657 NPC248862
Remote Similarity 0.5655 NPC113946
Remote Similarity 0.5652 NPC327481
Remote Similarity 0.5649 NPC32858
Remote Similarity 0.5649 NPC469330
Remote Similarity 0.5649 NPC194857
Remote Similarity 0.5643 NPC158854
Remote Similarity 0.5641 NPC173295
Remote Similarity 0.564 NPC182131
Remote Similarity 0.5639 NPC324569

Drug Structure

External Identifiers

TTD   DCL000935
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9795278
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  264.10
ALogP  -0.775
MLogP  2.56
XLogP  2.337
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  32.34
RO5 Violation  0