Drug Information

Drug ID:  NPD1396
Drug Name:  Imolamine
Molecular Formula:  C14H20N4O
Canonical SMILES:  CCN(CCn1c(=N)onc1c1ccccc1)CC
Standard InCHI:  InChI=1S/C14H20N4O/c1-3-17(4-2)10-11-18-13(16-19-14(18)15)12-8-6-5-7-9-12/h5-9,15H,3-4,10-11H2,1-2H3
Standard InCHIKey:  MGSPDRWOUCPKNZ-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1396

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 0.7843 NPC469330
Intermediate Similarity 0.7843 NPC7067
Intermediate Similarity 0.7524 NPC471320
Intermediate Similarity 0.7524 NPC471319
Intermediate Similarity 0.75 NPC322040
Intermediate Similarity 0.7429 NPC108339
Intermediate Similarity 0.7368 NPC271642
Intermediate Similarity 0.7263 NPC98976
Intermediate Similarity 0.7216 NPC12857
Intermediate Similarity 0.7054 NPC469974
Remote Similarity 0.6961 NPC169016
Remote Similarity 0.6863 NPC104070
Remote Similarity 0.6833 NPC288232
Remote Similarity 0.681 NPC164802
Remote Similarity 0.6762 NPC473031
Remote Similarity 0.6667 NPC296163
Remote Similarity 0.6667 NPC139658
Remote Similarity 0.6667 NPC258046
Remote Similarity 0.6667 NPC219246
Remote Similarity 0.6636 NPC470877
Remote Similarity 0.6604 NPC471638
Remote Similarity 0.66 NPC325662
Remote Similarity 0.66 NPC98269
Remote Similarity 0.6585 NPC192209
Remote Similarity 0.6574 NPC74936
Remote Similarity 0.6574 NPC141139
Remote Similarity 0.6574 NPC159178
Remote Similarity 0.6574 NPC209764
Remote Similarity 0.6574 NPC121872
Remote Similarity 0.6574 NPC78041
Remote Similarity 0.6574 NPC471307
Remote Similarity 0.6538 NPC119677
Remote Similarity 0.6514 NPC470926
Remote Similarity 0.6505 NPC231986
Remote Similarity 0.6465 NPC299134
Remote Similarity 0.6452 NPC313449
Remote Similarity 0.6435 NPC329375
Remote Similarity 0.6429 NPC125144
Remote Similarity 0.6429 NPC121708
Remote Similarity 0.6396 NPC471309
Remote Similarity 0.6393 NPC187036
Remote Similarity 0.6393 NPC314141
Remote Similarity 0.6381 NPC474088
Remote Similarity 0.6356 NPC471447
Remote Similarity 0.6339 NPC329430
Remote Similarity 0.6327 NPC229235
Remote Similarity 0.6306 NPC473661
Remote Similarity 0.63 NPC122327
Remote Similarity 0.63 NPC112609
Remote Similarity 0.63 NPC113000
Remote Similarity 0.6299 NPC326232
Remote Similarity 0.6296 NPC17497
Remote Similarity 0.6296 NPC305602
Remote Similarity 0.6279 NPC328683
Remote Similarity 0.6279 NPC283130
Remote Similarity 0.6273 NPC316108
Remote Similarity 0.6271 NPC143516
Remote Similarity 0.6239 NPC12429
Remote Similarity 0.6238 NPC276699
Remote Similarity 0.6228 NPC472258
Remote Similarity 0.6218 NPC474804
Remote Similarity 0.6218 NPC130898
Remote Similarity 0.6218 NPC474973
Remote Similarity 0.6216 NPC245259
Remote Similarity 0.6204 NPC203076
Remote Similarity 0.62 NPC244738
Remote Similarity 0.6186 NPC275467
Remote Similarity 0.616 NPC101139
Remote Similarity 0.6154 NPC291610
Remote Similarity 0.6142 NPC264580
Remote Similarity 0.614 NPC25565
Remote Similarity 0.6134 NPC474695
Remote Similarity 0.6132 NPC14326
Remote Similarity 0.6119 NPC9856
Remote Similarity 0.6117 NPC290638
Remote Similarity 0.6116 NPC473676
Remote Similarity 0.6106 NPC474974
Remote Similarity 0.6102 NPC474430
Remote Similarity 0.609 NPC476950
Remote Similarity 0.6087 NPC475439
Remote Similarity 0.6087 NPC473501
Remote Similarity 0.6053 NPC303045
Remote Similarity 0.6053 NPC161972
Remote Similarity 0.6029 NPC194857
Remote Similarity 0.6029 NPC32858
Remote Similarity 0.6017 NPC239854
Remote Similarity 0.6 NPC89490
Remote Similarity 0.6 NPC273830
Remote Similarity 0.6 NPC473418
Remote Similarity 0.6 NPC226662
Remote Similarity 0.6 NPC317400
Remote Similarity 0.5985 NPC471322
Remote Similarity 0.5985 NPC22746
Remote Similarity 0.5984 NPC313673
Remote Similarity 0.5984 NPC77294
Remote Similarity 0.5984 NPC470544
Remote Similarity 0.5984 NPC239357
Remote Similarity 0.5984 NPC302790
Remote Similarity 0.5982 NPC476160
Remote Similarity 0.5982 NPC78154
Remote Similarity 0.5972 NPC311658
Remote Similarity 0.597 NPC478079
Remote Similarity 0.5968 NPC475013
Remote Similarity 0.5966 NPC471310
Remote Similarity 0.5966 NPC202613
Remote Similarity 0.5966 NPC471317
Remote Similarity 0.5963 NPC3210
Remote Similarity 0.5956 NPC329896
Remote Similarity 0.5956 NPC475105
Remote Similarity 0.5956 NPC475090
Remote Similarity 0.595 NPC45033
Remote Similarity 0.5946 NPC469975
Remote Similarity 0.5943 NPC475289
Remote Similarity 0.5943 NPC475573
Remote Similarity 0.5942 NPC184437
Remote Similarity 0.5938 NPC470545
Remote Similarity 0.5931 NPC204141
Remote Similarity 0.5929 NPC226438
Remote Similarity 0.5923 NPC200964
Remote Similarity 0.5923 NPC476990
Remote Similarity 0.5913 NPC58674
Remote Similarity 0.5912 NPC476689
Remote Similarity 0.5912 NPC476687
Remote Similarity 0.5912 NPC325479
Remote Similarity 0.5912 NPC476685
Remote Similarity 0.5912 NPC207428
Remote Similarity 0.5891 NPC470546
Remote Similarity 0.5878 NPC71684
Remote Similarity 0.5878 NPC202521
Remote Similarity 0.5873 NPC476048
Remote Similarity 0.5872 NPC133162
Remote Similarity 0.587 NPC101165
Remote Similarity 0.5868 NPC476198
Remote Similarity 0.5865 NPC222466
Remote Similarity 0.5865 NPC290094
Remote Similarity 0.5859 NPC315276
Remote Similarity 0.5859 NPC285926
Remote Similarity 0.5859 NPC14672
Remote Similarity 0.5856 NPC198747
Remote Similarity 0.5841 NPC172128
Remote Similarity 0.5833 NPC252878
Remote Similarity 0.5828 NPC84317
Remote Similarity 0.5821 NPC101719
Remote Similarity 0.582 NPC473498
Remote Similarity 0.582 NPC327481
Remote Similarity 0.5816 NPC132636
Remote Similarity 0.5812 NPC311242
Remote Similarity 0.5812 NPC33168
Remote Similarity 0.5806 NPC470127
Remote Similarity 0.5804 NPC2823
Remote Similarity 0.5794 NPC192623
Remote Similarity 0.5789 NPC6975
Remote Similarity 0.5789 NPC46427
Remote Similarity 0.5785 NPC88267
Remote Similarity 0.5785 NPC224610
Remote Similarity 0.5785 NPC113326
Remote Similarity 0.5785 NPC194390
Remote Similarity 0.5778 NPC477937
Remote Similarity 0.5776 NPC256452
Remote Similarity 0.5775 NPC125746
Remote Similarity 0.5772 NPC55529
Remote Similarity 0.5772 NPC20322
Remote Similarity 0.5769 NPC220698
Remote Similarity 0.5766 NPC471321
Remote Similarity 0.5766 NPC471306
Remote Similarity 0.5763 NPC322598
Remote Similarity 0.5758 NPC475915
Remote Similarity 0.5752 NPC173991
Remote Similarity 0.5748 NPC35850
Remote Similarity 0.5748 NPC276949
Remote Similarity 0.5745 NPC198988
Remote Similarity 0.5743 NPC321617
Remote Similarity 0.5735 NPC169625
Remote Similarity 0.5735 NPC202957
Remote Similarity 0.5714 NPC265605
Remote Similarity 0.5714 NPC262295
Remote Similarity 0.5714 NPC53492
Remote Similarity 0.5714 NPC275410
Remote Similarity 0.5714 NPC48564
Remote Similarity 0.5714 NPC182570
Remote Similarity 0.5703 NPC33742
Remote Similarity 0.5703 NPC470550
Remote Similarity 0.5702 NPC178681
Remote Similarity 0.5693 NPC111428
Remote Similarity 0.569 NPC71140
Remote Similarity 0.5683 NPC53044
Remote Similarity 0.5674 NPC300299
Remote Similarity 0.5669 NPC474584
Remote Similarity 0.5667 NPC228400
Remote Similarity 0.5667 NPC474582
Remote Similarity 0.5667 NPC214200
Remote Similarity 0.5667 NPC469457
Remote Similarity 0.5664 NPC111233
Remote Similarity 0.5664 NPC30445
Remote Similarity 0.5649 NPC240136
Remote Similarity 0.5649 NPC297486
Remote Similarity 0.5649 NPC471402
Remote Similarity 0.5649 NPC154478
Remote Similarity 0.5645 NPC37584
Remote Similarity 0.5636 NPC146703

Drug Structure

External Identifiers

TTD  
DrugBank   DB09284
ChEMBL   CHEMBL2104282
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D07159
PubChem CID  
ChEBI   135072
CAS Number  318-23-0

Drug Properties

Molecular Weight  260.16
ALogP  0.8507
MLogP  2.45
XLogP  5.014
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  51.92
RO5 Violation  1