Drug Information

Drug ID:  NPD4920
Drug Name:  
Molecular Formula:  C22H21FN2O
Canonical SMILES:  Fc1ccc(cc1)c1cncc(c1)CNCC1CCc2c(O1)cccc2
Standard InCHI:  InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
Standard InCHIKey:  HKFMQJUJWSFOLY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4920

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 0.7814 NPC470474
Intermediate Similarity 0.7789 NPC473053
Intermediate Similarity 0.7584 NPC471177
Intermediate Similarity 0.7584 NPC59779
Intermediate Similarity 0.7584 NPC124542
Intermediate Similarity 0.7563 NPC285558
Intermediate Similarity 0.7538 NPC19872
Intermediate Similarity 0.75 NPC31930
Intermediate Similarity 0.75 NPC289786
Intermediate Similarity 0.75 NPC471178
Intermediate Similarity 0.7475 NPC264166
Intermediate Similarity 0.7475 NPC274291
Intermediate Similarity 0.7475 NPC47059
Intermediate Similarity 0.7475 NPC165349
Intermediate Similarity 0.7475 NPC118832
Intermediate Similarity 0.7475 NPC329708
Intermediate Similarity 0.7448 NPC133140
Intermediate Similarity 0.7448 NPC195268
Intermediate Similarity 0.7435 NPC76748
Intermediate Similarity 0.7396 NPC92111
Intermediate Similarity 0.7387 NPC16452
Intermediate Similarity 0.7387 NPC36229
Intermediate Similarity 0.7387 NPC476581
Intermediate Similarity 0.7382 NPC296527
Intermediate Similarity 0.7376 NPC167860
Intermediate Similarity 0.7376 NPC123976
Intermediate Similarity 0.7376 NPC290689
Intermediate Similarity 0.7337 NPC476138
Intermediate Similarity 0.7337 NPC245816
Intermediate Similarity 0.7336 NPC180504
Intermediate Similarity 0.7333 NPC13880
Intermediate Similarity 0.732 NPC307963
Intermediate Similarity 0.7318 NPC26850
Intermediate Similarity 0.731 NPC476578
Intermediate Similarity 0.731 NPC4071
Intermediate Similarity 0.731 NPC476582
Intermediate Similarity 0.7304 NPC26679
Intermediate Similarity 0.7296 NPC267928
Intermediate Similarity 0.7293 NPC177404
Intermediate Similarity 0.7273 NPC176538
Intermediate Similarity 0.7255 NPC208284
Intermediate Similarity 0.7236 NPC232727
Intermediate Similarity 0.723 NPC314954
Intermediate Similarity 0.7222 NPC287437
Intermediate Similarity 0.7209 NPC469554
Intermediate Similarity 0.7206 NPC11464
Intermediate Similarity 0.7198 NPC288349
Intermediate Similarity 0.7186 NPC315957
Intermediate Similarity 0.7184 NPC476287
Intermediate Similarity 0.7164 NPC475774
Intermediate Similarity 0.7158 NPC97367
Intermediate Similarity 0.7157 NPC251090
Intermediate Similarity 0.7157 NPC185782
Intermediate Similarity 0.7151 NPC26872
Intermediate Similarity 0.715 NPC470549
Intermediate Similarity 0.7136 NPC53069
Intermediate Similarity 0.7136 NPC202605
Intermediate Similarity 0.7136 NPC112206
Intermediate Similarity 0.7136 NPC202768
Intermediate Similarity 0.7136 NPC296482
Intermediate Similarity 0.7115 NPC170114
Intermediate Similarity 0.7101 NPC162530
Intermediate Similarity 0.71 NPC477019
Intermediate Similarity 0.71 NPC121772
Intermediate Similarity 0.7095 NPC193267
Intermediate Similarity 0.7095 NPC213530
Intermediate Similarity 0.7094 NPC477113
Intermediate Similarity 0.7092 NPC324149
Intermediate Similarity 0.7083 NPC284678
Intermediate Similarity 0.7059 NPC313189
Intermediate Similarity 0.7053 NPC96405
Intermediate Similarity 0.7053 NPC251160
Intermediate Similarity 0.7053 NPC171409
Intermediate Similarity 0.7051 NPC101543
Intermediate Similarity 0.7044 NPC470500
Intermediate Similarity 0.7037 NPC150048
Intermediate Similarity 0.7037 NPC203754
Intermediate Similarity 0.7033 NPC477110
Intermediate Similarity 0.7024 NPC477111
Intermediate Similarity 0.7024 NPC287208
Intermediate Similarity 0.7019 NPC266931
Intermediate Similarity 0.7015 NPC329793
Intermediate Similarity 0.7015 NPC234197
Intermediate Similarity 0.7015 NPC329747
Intermediate Similarity 0.701 NPC323345
Intermediate Similarity 0.701 NPC470164
Intermediate Similarity 0.7 NPC72211
Remote Similarity 0.6995 NPC216612
Remote Similarity 0.6986 NPC24802
Remote Similarity 0.6985 NPC70259
Remote Similarity 0.6984 NPC312872
Remote Similarity 0.6979 NPC161887
Remote Similarity 0.6979 NPC474798
Remote Similarity 0.6976 NPC135549
Remote Similarity 0.6973 NPC118511
Remote Similarity 0.6972 NPC49547
Remote Similarity 0.6967 NPC473822
Remote Similarity 0.6961 NPC470930
Remote Similarity 0.6957 NPC5145
Remote Similarity 0.6952 NPC470799
Remote Similarity 0.6952 NPC8022
Remote Similarity 0.6948 NPC310118
Remote Similarity 0.6942 NPC476465
Remote Similarity 0.6941 NPC255800
Remote Similarity 0.6941 NPC96584
Remote Similarity 0.6935 NPC205934
Remote Similarity 0.6935 NPC43787
Remote Similarity 0.6927 NPC201508
Remote Similarity 0.6919 NPC99666
Remote Similarity 0.6915 NPC476518
Remote Similarity 0.6911 NPC283152
Remote Similarity 0.6908 NPC174672
Remote Similarity 0.6905 NPC235076
Remote Similarity 0.6904 NPC3715
Remote Similarity 0.6897 NPC267423
Remote Similarity 0.6891 NPC219963
Remote Similarity 0.689 NPC94157
Remote Similarity 0.6887 NPC100079
Remote Similarity 0.6887 NPC23614
Remote Similarity 0.6884 NPC322482
Remote Similarity 0.6884 NPC475190
Remote Similarity 0.6884 NPC84853
Remote Similarity 0.6882 NPC473057
Remote Similarity 0.6878 NPC121658
Remote Similarity 0.6878 NPC14651
Remote Similarity 0.6875 NPC470020
Remote Similarity 0.6875 NPC472168
Remote Similarity 0.6875 NPC188420
Remote Similarity 0.6866 NPC110151
Remote Similarity 0.6866 NPC224928
Remote Similarity 0.686 NPC475910
Remote Similarity 0.6857 NPC271215
Remote Similarity 0.6857 NPC149471
Remote Similarity 0.6857 NPC469592
Remote Similarity 0.6857 NPC471080
Remote Similarity 0.6856 NPC176127
Remote Similarity 0.6853 NPC242928
Remote Similarity 0.6845 NPC476106
Remote Similarity 0.6845 NPC472111
Remote Similarity 0.6842 NPC111624
Remote Similarity 0.6839 NPC168486
Remote Similarity 0.6839 NPC222592
Remote Similarity 0.6834 NPC471448
Remote Similarity 0.6829 NPC162484
Remote Similarity 0.6821 NPC84478
Remote Similarity 0.6821 NPC284559
Remote Similarity 0.682 NPC470018
Remote Similarity 0.6814 NPC476044
Remote Similarity 0.6804 NPC266551
Remote Similarity 0.6796 NPC475070
Remote Similarity 0.6789 NPC74575
Remote Similarity 0.6786 NPC20249
Remote Similarity 0.6784 NPC469390
Remote Similarity 0.6782 NPC77555
Remote Similarity 0.678 NPC475085
Remote Similarity 0.678 NPC291535
Remote Similarity 0.678 NPC475112
Remote Similarity 0.6779 NPC82548
Remote Similarity 0.6777 NPC236668
Remote Similarity 0.6776 NPC292958
Remote Similarity 0.6776 NPC46451
Remote Similarity 0.6773 NPC475253
Remote Similarity 0.6771 NPC224764
Remote Similarity 0.677 NPC75179
Remote Similarity 0.677 NPC142385
Remote Similarity 0.6769 NPC220765
Remote Similarity 0.6765 NPC11017
Remote Similarity 0.676 NPC471323
Remote Similarity 0.6759 NPC122463
Remote Similarity 0.6758 NPC476997
Remote Similarity 0.6753 NPC271792
Remote Similarity 0.6751 NPC171171
Remote Similarity 0.675 NPC114335
Remote Similarity 0.675 NPC280964
Remote Similarity 0.675 NPC141915
Remote Similarity 0.6746 NPC469589
Remote Similarity 0.6746 NPC174758
Remote Similarity 0.6745 NPC146976
Remote Similarity 0.6744 NPC472099
Remote Similarity 0.6744 NPC132642
Remote Similarity 0.6742 NPC196718
Remote Similarity 0.674 NPC472434
Remote Similarity 0.674 NPC208522
Remote Similarity 0.6737 NPC473764
Remote Similarity 0.6737 NPC314940
Remote Similarity 0.6735 NPC204717
Remote Similarity 0.673 NPC473180
Remote Similarity 0.6729 NPC469594
Remote Similarity 0.6727 NPC476998
Remote Similarity 0.6727 NPC476996
Remote Similarity 0.6726 NPC295228
Remote Similarity 0.6718 NPC118776
Remote Similarity 0.6718 NPC206201
Remote Similarity 0.6716 NPC106937
Remote Similarity 0.6716 NPC198673
Remote Similarity 0.6715 NPC289086
Remote Similarity 0.6714 NPC471304
Remote Similarity 0.6714 NPC152768
Remote Similarity 0.6714 NPC148183
Remote Similarity 0.6712 NPC141053

Drug Structure

External Identifiers

TTD   DCL000973
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3058747
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  348.16
ALogP  -0.3476
MLogP  3.44
XLogP  5.211
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  34.15
RO5 Violation  1