Drug Information

Drug ID:  NPD2525
Drug Name:  
Molecular Formula:  C17H20N4O
Canonical SMILES:  CC[N+](=c1ccc2c(c1)oc1c(n2)c(N)cc(c1C)N)CC
Standard InCHI:  InChI=1S/C17H20N4O/c1-4-21(5-2)11-6-7-14-15(8-11)22-17-10(3)12(18)9-13(19)16(17)20-14/h6-9H,4-5H2,1-3H3,(H3,18,19)/p+1
Standard InCHIKey:  AORLNDYYKJDWQR-UHFFFAOYSA-O
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2525

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 0.7041 NPC111492
Remote Similarity 0.6919 NPC473432
Remote Similarity 0.6868 NPC314861
Remote Similarity 0.6867 NPC208022
Remote Similarity 0.6833 NPC231862
Remote Similarity 0.6726 NPC297584
Remote Similarity 0.6703 NPC57105
Remote Similarity 0.67 NPC214368
Remote Similarity 0.67 NPC470586
Remote Similarity 0.6683 NPC473422
Remote Similarity 0.6632 NPC70092
Remote Similarity 0.6595 NPC127362
Remote Similarity 0.6588 NPC17565
Remote Similarity 0.658 NPC313886
Remote Similarity 0.6566 NPC205934
Remote Similarity 0.6566 NPC43787
Remote Similarity 0.6555 NPC316297
Remote Similarity 0.6555 NPC66191
Remote Similarity 0.6555 NPC314817
Remote Similarity 0.6533 NPC70259
Remote Similarity 0.651 NPC118776
Remote Similarity 0.6474 NPC168153
Remote Similarity 0.6468 NPC72211
Remote Similarity 0.6465 NPC65277
Remote Similarity 0.644 NPC315631
Remote Similarity 0.6439 NPC470930
Remote Similarity 0.6438 NPC475253
Remote Similarity 0.6414 NPC22476
Remote Similarity 0.6404 NPC315957
Remote Similarity 0.639 NPC473460
Remote Similarity 0.6387 NPC8467
Remote Similarity 0.6386 NPC315632
Remote Similarity 0.6368 NPC108847
Remote Similarity 0.6364 NPC204179
Remote Similarity 0.6359 NPC84478
Remote Similarity 0.6354 NPC40209
Remote Similarity 0.6351 NPC162530
Remote Similarity 0.6341 NPC291535
Remote Similarity 0.6341 NPC475085
Remote Similarity 0.6341 NPC475112
Remote Similarity 0.6332 NPC28510
Remote Similarity 0.633 NPC19555
Remote Similarity 0.6324 NPC329747
Remote Similarity 0.6319 NPC219383
Remote Similarity 0.6316 NPC201697
Remote Similarity 0.6313 NPC110741
Remote Similarity 0.6311 NPC162484
Remote Similarity 0.6307 NPC314113
Remote Similarity 0.6295 NPC472061
Remote Similarity 0.6293 NPC476044
Remote Similarity 0.6293 NPC267423
Remote Similarity 0.6263 NPC469830
Remote Similarity 0.6262 NPC52801
Remote Similarity 0.6256 NPC314948
Remote Similarity 0.6256 NPC478049
Remote Similarity 0.6256 NPC471532
Remote Similarity 0.625 NPC476106
Remote Similarity 0.6244 NPC121772
Remote Similarity 0.6238 NPC209769
Remote Similarity 0.6237 NPC291359
Remote Similarity 0.6227 NPC187145
Remote Similarity 0.6227 NPC473185
Remote Similarity 0.6226 NPC226914
Remote Similarity 0.6226 NPC48353
Remote Similarity 0.6216 NPC10875
Remote Similarity 0.6216 NPC10730
Remote Similarity 0.6211 NPC1527
Remote Similarity 0.6209 NPC476651
Remote Similarity 0.6207 NPC194967
Remote Similarity 0.6198 NPC225381
Remote Similarity 0.6195 NPC30540
Remote Similarity 0.6186 NPC127082
Remote Similarity 0.6178 NPC477888
Remote Similarity 0.6165 NPC11017
Remote Similarity 0.6163 NPC473987
Remote Similarity 0.6162 NPC473007
Remote Similarity 0.6161 NPC475133
Remote Similarity 0.615 NPC94157
Remote Similarity 0.615 NPC473180
Remote Similarity 0.615 NPC242928
Remote Similarity 0.615 NPC301163
Remote Similarity 0.6149 NPC184437
Remote Similarity 0.6146 NPC310894
Remote Similarity 0.6142 NPC98197
Remote Similarity 0.6141 NPC184161
Remote Similarity 0.6138 NPC118511
Remote Similarity 0.6134 NPC288943
Remote Similarity 0.6131 NPC314573
Remote Similarity 0.6129 NPC473179
Remote Similarity 0.6127 NPC303214
Remote Similarity 0.6127 NPC313466
Remote Similarity 0.6124 NPC285558
Remote Similarity 0.6117 NPC306366
Remote Similarity 0.6114 NPC475910
Remote Similarity 0.6111 NPC473513
Remote Similarity 0.6111 NPC469829
Remote Similarity 0.6109 NPC227908
Remote Similarity 0.6108 NPC26872
Remote Similarity 0.6105 NPC299582
Remote Similarity 0.6103 NPC283152
Remote Similarity 0.6103 NPC285941
Remote Similarity 0.6101 NPC477533
Remote Similarity 0.6098 NPC243834
Remote Similarity 0.6098 NPC70956
Remote Similarity 0.6096 NPC26850
Remote Similarity 0.6091 NPC116096
Remote Similarity 0.6085 NPC473181
Remote Similarity 0.6083 NPC173080
Remote Similarity 0.6071 NPC316161
Remote Similarity 0.6065 NPC471531
Remote Similarity 0.6062 NPC473184
Remote Similarity 0.6061 NPC176127
Remote Similarity 0.6059 NPC325013
Remote Similarity 0.6059 NPC79213
Remote Similarity 0.6058 NPC472330
Remote Similarity 0.6058 NPC472329
Remote Similarity 0.6058 NPC232600
Remote Similarity 0.6056 NPC199667
Remote Similarity 0.6049 NPC13880
Remote Similarity 0.6048 NPC475147
Remote Similarity 0.6048 NPC87714
Remote Similarity 0.6043 NPC315257
Remote Similarity 0.604 NPC474059
Remote Similarity 0.604 NPC473008
Remote Similarity 0.6038 NPC329567
Remote Similarity 0.6038 NPC205926
Remote Similarity 0.6038 NPC330683
Remote Similarity 0.6034 NPC212850
Remote Similarity 0.6034 NPC83289
Remote Similarity 0.6034 NPC189724
Remote Similarity 0.6031 NPC73280
Remote Similarity 0.6029 NPC295898
Remote Similarity 0.6027 NPC86078
Remote Similarity 0.6023 NPC29650
Remote Similarity 0.6019 NPC472191
Remote Similarity 0.6019 NPC272706
Remote Similarity 0.6011 NPC469428
Remote Similarity 0.601 NPC19872
Remote Similarity 0.601 NPC28368
Remote Similarity 0.601 NPC257354
Remote Similarity 0.601 NPC329793
Remote Similarity 0.601 NPC203628
Remote Similarity 0.6009 NPC473183
Remote Similarity 0.6009 NPC174672
Remote Similarity 0.6009 NPC471561
Remote Similarity 0.6 NPC245816
Remote Similarity 0.6 NPC476138
Remote Similarity 0.6 NPC42591
Remote Similarity 0.6 NPC131017
Remote Similarity 0.5991 NPC193777
Remote Similarity 0.5991 NPC148183
Remote Similarity 0.5991 NPC152768
Remote Similarity 0.599 NPC287152
Remote Similarity 0.599 NPC217294
Remote Similarity 0.5989 NPC138365
Remote Similarity 0.5989 NPC247298
Remote Similarity 0.5981 NPC232727
Remote Similarity 0.5977 NPC231382
Remote Similarity 0.5972 NPC478074
Remote Similarity 0.5972 NPC476287
Remote Similarity 0.5972 NPC469592
Remote Similarity 0.5972 NPC471080
Remote Similarity 0.5971 NPC470023
Remote Similarity 0.5962 NPC470931
Remote Similarity 0.5961 NPC174629
Remote Similarity 0.5955 NPC128115
Remote Similarity 0.5955 NPC166667
Remote Similarity 0.5955 NPC132642
Remote Similarity 0.5947 NPC473182
Remote Similarity 0.5943 NPC476687
Remote Similarity 0.5943 NPC476689
Remote Similarity 0.5943 NPC476685
Remote Similarity 0.5942 NPC470021
Remote Similarity 0.5942 NPC161804
Remote Similarity 0.5938 NPC70172
Remote Similarity 0.5936 NPC303658
Remote Similarity 0.5931 NPC475411
Remote Similarity 0.5931 NPC1820
Remote Similarity 0.593 NPC476249
Remote Similarity 0.593 NPC190461
Remote Similarity 0.593 NPC250476
Remote Similarity 0.5928 NPC477532
Remote Similarity 0.5926 NPC26679
Remote Similarity 0.5924 NPC245974
Remote Similarity 0.5922 NPC319645
Remote Similarity 0.5919 NPC115588
Remote Similarity 0.5916 NPC191863
Remote Similarity 0.5916 NPC177404
Remote Similarity 0.5916 NPC72291
Remote Similarity 0.5916 NPC289776
Remote Similarity 0.5916 NPC133470
Remote Similarity 0.5913 NPC100863
Remote Similarity 0.5911 NPC314954
Remote Similarity 0.5911 NPC252251
Remote Similarity 0.5909 NPC274732
Remote Similarity 0.5907 NPC167860
Remote Similarity 0.5907 NPC123976
Remote Similarity 0.5904 NPC258992
Remote Similarity 0.5902 NPC204970
Remote Similarity 0.59 NPC469831

Drug Structure

External Identifiers

TTD   DNCL001846
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   21156139
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  297.17
ALogP  -2.3762
MLogP  2.78
XLogP  1.317
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  76.64
RO5 Violation  0