Drug Information

Drug ID:  NPD1304
Drug Name:  
Molecular Formula:  C14H16N2O
Canonical SMILES:  COc1ccc2c(c1)c(c[nH]2)C1=CCNCC1
Standard InCHI:  InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3
Standard InCHIKey:  KRVMLPUDAOWOGN-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1304

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 0.9825 NPC76748
High Similarity 0.9767 NPC92111
High Similarity 0.9766 NPC296527
High Similarity 0.9655 NPC307963
High Similarity 0.936 NPC176127
High Similarity 0.9326 NPC251090
High Similarity 0.9227 NPC176538
High Similarity 0.8984 NPC476465
High Similarity 0.8983 NPC171171
High Similarity 0.8977 NPC204717
High Similarity 0.8927 NPC314002
High Similarity 0.892 NPC220765
High Similarity 0.8901 NPC13880
High Similarity 0.8848 NPC266931
High Similarity 0.8842 NPC208284
High Similarity 0.8824 NPC285558
High Similarity 0.8764 NPC84478
High Similarity 0.8736 NPC99666
High Similarity 0.8698 NPC316981
High Similarity 0.8693 NPC184964
High Similarity 0.8663 NPC232727
High Similarity 0.861 NPC315957
High Similarity 0.861 NPC329793
High Similarity 0.8571 NPC476138
High Similarity 0.8571 NPC245816
High Similarity 0.8511 NPC19872
High Similarity 0.8511 NPC121772
Intermediate Similarity 0.8449 NPC156704
Intermediate Similarity 0.8449 NPC77555
Intermediate Similarity 0.8418 NPC470549
Intermediate Similarity 0.8394 NPC82548
Intermediate Similarity 0.8376 NPC170114
Intermediate Similarity 0.8342 NPC131017
Intermediate Similarity 0.8315 NPC46580
Intermediate Similarity 0.8308 NPC167860
Intermediate Similarity 0.8308 NPC123976
Intermediate Similarity 0.827 NPC32771
Intermediate Similarity 0.8256 NPC185782
Intermediate Similarity 0.8238 NPC475070
Intermediate Similarity 0.8223 NPC26679
Intermediate Similarity 0.822 NPC315491
Intermediate Similarity 0.822 NPC45459
Intermediate Similarity 0.8214 NPC471304
Intermediate Similarity 0.8214 NPC11464
Intermediate Similarity 0.8201 NPC242209
Intermediate Similarity 0.8191 NPC106937
Intermediate Similarity 0.8187 NPC223427
Intermediate Similarity 0.8187 NPC475774
Intermediate Similarity 0.8187 NPC162484
Intermediate Similarity 0.8172 NPC242928
Intermediate Similarity 0.8125 NPC213308
Intermediate Similarity 0.8125 NPC329747
Intermediate Similarity 0.809 NPC476287
Intermediate Similarity 0.8079 NPC310118
Intermediate Similarity 0.8069 NPC193267
Intermediate Similarity 0.8069 NPC213530
Intermediate Similarity 0.8068 NPC131718
Intermediate Similarity 0.8053 NPC326634
Intermediate Similarity 0.8043 NPC474798
Intermediate Similarity 0.8041 NPC135887
Intermediate Similarity 0.8041 NPC199277
Intermediate Similarity 0.804 NPC94157
Intermediate Similarity 0.8033 NPC72980
Intermediate Similarity 0.8033 NPC88363
Intermediate Similarity 0.8031 NPC234197
Intermediate Similarity 0.803 NPC5145
Intermediate Similarity 0.8023 NPC282231
Intermediate Similarity 0.801 NPC222018
Intermediate Similarity 0.801 NPC470799
Intermediate Similarity 0.801 NPC8022
Intermediate Similarity 0.8 NPC478074
Intermediate Similarity 0.799 NPC60621
Intermediate Similarity 0.7989 NPC49954
Intermediate Similarity 0.7989 NPC474561
Intermediate Similarity 0.798 NPC74360
Intermediate Similarity 0.7979 NPC287437
Intermediate Similarity 0.7978 NPC96890
Intermediate Similarity 0.7978 NPC102423
Intermediate Similarity 0.797 NPC193777
Intermediate Similarity 0.797 NPC88008
Intermediate Similarity 0.7969 NPC267928
Intermediate Similarity 0.7966 NPC279918
Intermediate Similarity 0.7962 NPC295228
Intermediate Similarity 0.7959 NPC118832
Intermediate Similarity 0.7959 NPC165349
Intermediate Similarity 0.7959 NPC47059
Intermediate Similarity 0.7959 NPC264166
Intermediate Similarity 0.7959 NPC274291
Intermediate Similarity 0.7959 NPC329708
Intermediate Similarity 0.7957 NPC284678
Intermediate Similarity 0.7947 NPC195268
Intermediate Similarity 0.7947 NPC133140
Intermediate Similarity 0.7931 NPC96321
Intermediate Similarity 0.7927 NPC72211
Intermediate Similarity 0.7923 NPC224764
Intermediate Similarity 0.7919 NPC300156
Intermediate Similarity 0.7919 NPC45190
Intermediate Similarity 0.7917 NPC70259
Intermediate Similarity 0.7912 NPC313791
Intermediate Similarity 0.791 NPC230869
Intermediate Similarity 0.791 NPC477610
Intermediate Similarity 0.791 NPC162530
Intermediate Similarity 0.7905 NPC469554
Intermediate Similarity 0.7892 NPC292958
Intermediate Similarity 0.7889 NPC174758
Intermediate Similarity 0.7889 NPC201697
Intermediate Similarity 0.7889 NPC54988
Intermediate Similarity 0.7889 NPC174672
Intermediate Similarity 0.7887 NPC476167
Intermediate Similarity 0.7887 NPC128823
Intermediate Similarity 0.7886 NPC26872
Intermediate Similarity 0.7885 NPC110151
Intermediate Similarity 0.7877 NPC311276
Intermediate Similarity 0.7876 NPC70956
Intermediate Similarity 0.7876 NPC243834
Intermediate Similarity 0.7865 NPC43787
Intermediate Similarity 0.7865 NPC276517
Intermediate Similarity 0.7865 NPC205934
Intermediate Similarity 0.7864 NPC280272
Intermediate Similarity 0.7853 NPC324149
Intermediate Similarity 0.7846 NPC249040
Intermediate Similarity 0.7845 NPC63751
Intermediate Similarity 0.7839 NPC475910
Intermediate Similarity 0.7839 NPC171787
Intermediate Similarity 0.7838 NPC42979
Intermediate Similarity 0.7835 NPC192315
Intermediate Similarity 0.7828 NPC472111
Intermediate Similarity 0.7826 NPC122436
Intermediate Similarity 0.7821 NPC177404
Intermediate Similarity 0.782 NPC101543
Intermediate Similarity 0.7812 NPC84853
Intermediate Similarity 0.78 NPC476116
Intermediate Similarity 0.7795 NPC476582
Intermediate Similarity 0.7795 NPC4071
Intermediate Similarity 0.7795 NPC476578
Intermediate Similarity 0.7794 NPC304926
Intermediate Similarity 0.7794 NPC476041
Intermediate Similarity 0.7789 NPC246700
Intermediate Similarity 0.7789 NPC128751
Intermediate Similarity 0.7784 NPC469765
Intermediate Similarity 0.7784 NPC259644
Intermediate Similarity 0.7784 NPC25008
Intermediate Similarity 0.7784 NPC469763
Intermediate Similarity 0.7784 NPC469786
Intermediate Similarity 0.7784 NPC73952
Intermediate Similarity 0.7784 NPC469760
Intermediate Similarity 0.7783 NPC180504
Intermediate Similarity 0.7778 NPC194640
Intermediate Similarity 0.7772 NPC219087
Intermediate Similarity 0.7772 NPC48353
Intermediate Similarity 0.7767 NPC472099
Intermediate Similarity 0.7767 NPC132642
Intermediate Similarity 0.7762 NPC314954
Intermediate Similarity 0.7756 NPC477609
Intermediate Similarity 0.7755 NPC477019
Intermediate Similarity 0.775 NPC287208
Intermediate Similarity 0.7749 NPC106833
Intermediate Similarity 0.7749 NPC469497
Intermediate Similarity 0.774 NPC70922
Intermediate Similarity 0.774 NPC75540
Intermediate Similarity 0.774 NPC212376
Intermediate Similarity 0.774 NPC211572
Intermediate Similarity 0.774 NPC80597
Intermediate Similarity 0.7739 NPC323345
Intermediate Similarity 0.7739 NPC470164
Intermediate Similarity 0.7734 NPC471080
Intermediate Similarity 0.7734 NPC469592
Intermediate Similarity 0.7721 NPC11408
Intermediate Similarity 0.7714 NPC157931
Intermediate Similarity 0.77 NPC193238
Intermediate Similarity 0.77 NPC313189
Intermediate Similarity 0.7697 NPC469785
Intermediate Similarity 0.7692 NPC160105
Intermediate Similarity 0.7688 NPC476581
Intermediate Similarity 0.7688 NPC248454
Intermediate Similarity 0.7688 NPC36229
Intermediate Similarity 0.7688 NPC16452
Intermediate Similarity 0.768 NPC118511
Intermediate Similarity 0.7677 NPC291535
Intermediate Similarity 0.7677 NPC475085
Intermediate Similarity 0.7677 NPC475112
Intermediate Similarity 0.7677 NPC211813
Intermediate Similarity 0.7674 NPC15801
Intermediate Similarity 0.767 NPC303658
Intermediate Similarity 0.767 NPC24678
Intermediate Similarity 0.767 NPC105818
Intermediate Similarity 0.7667 NPC153467
Intermediate Similarity 0.7659 NPC274982
Intermediate Similarity 0.7659 NPC288349
Intermediate Similarity 0.7654 NPC26850
Intermediate Similarity 0.7654 NPC469762
Intermediate Similarity 0.765 NPC217554
Intermediate Similarity 0.7644 NPC159856
Intermediate Similarity 0.7644 NPC314372
Intermediate Similarity 0.7641 NPC194967
Intermediate Similarity 0.7638 NPC476098
Intermediate Similarity 0.7632 NPC163421
Intermediate Similarity 0.7632 NPC188387
Intermediate Similarity 0.763 NPC478078
Intermediate Similarity 0.763 NPC190296

Drug Structure

External Identifiers

TTD   DNC001651
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   108029
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  228.13
ALogP  -0.3416
MLogP  2.67
XLogP  1.335
HDA  2
HBD  2
Rotatable Bonds  3
TPSA  37.05
RO5 Violation  0