Drug Information

Drug ID:  NPD528
Drug Name:  
Molecular Formula:  C11H14N2O
Canonical SMILES:  OC(=N)CNC1Cc2c(C1)cccc2
Standard InCHI:  InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)
Standard InCHIKey:  MNLULKBKWKTZPE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD528

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 0.7582 NPC139658
Intermediate Similarity 0.7526 NPC258046
Intermediate Similarity 0.7363 NPC122327
Intermediate Similarity 0.7363 NPC113000
Intermediate Similarity 0.7363 NPC112609
Intermediate Similarity 0.7353 NPC7067
Intermediate Similarity 0.7327 NPC226438
Intermediate Similarity 0.7282 NPC329430
Intermediate Similarity 0.7228 NPC316108
Intermediate Similarity 0.7222 NPC229235
Intermediate Similarity 0.7222 NPC150254
Intermediate Similarity 0.7222 NPC147000
Intermediate Similarity 0.7222 NPC304761
Intermediate Similarity 0.7222 NPC226778
Intermediate Similarity 0.7156 NPC67043
Intermediate Similarity 0.7143 NPC169016
Intermediate Similarity 0.713 NPC164859
Intermediate Similarity 0.7128 NPC290638
Intermediate Similarity 0.7128 NPC98269
Intermediate Similarity 0.7128 NPC325662
Intermediate Similarity 0.7115 NPC161972
Intermediate Similarity 0.7115 NPC303045
Intermediate Similarity 0.71 NPC471638
Intermediate Similarity 0.7091 NPC327481
Intermediate Similarity 0.7053 NPC12857
Intermediate Similarity 0.7048 NPC471319
Intermediate Similarity 0.7048 NPC25565
Intermediate Similarity 0.7048 NPC471320
Intermediate Similarity 0.7037 NPC327226
Intermediate Similarity 0.7037 NPC329375
Intermediate Similarity 0.7019 NPC469330
Intermediate Similarity 0.7 NPC203076
Remote Similarity 0.6983 NPC101139
Remote Similarity 0.6981 NPC475439
Remote Similarity 0.6981 NPC311242
Remote Similarity 0.6981 NPC473501
Remote Similarity 0.697 NPC133162
Remote Similarity 0.6952 NPC108339
Remote Similarity 0.6931 NPC473031
Remote Similarity 0.6917 NPC71684
Remote Similarity 0.6915 NPC276699
Remote Similarity 0.6909 NPC275467
Remote Similarity 0.6869 NPC104070
Remote Similarity 0.6869 NPC119677
Remote Similarity 0.6863 NPC12429
Remote Similarity 0.6857 NPC322040
Remote Similarity 0.6842 NPC319579
Remote Similarity 0.6837 NPC231986
Remote Similarity 0.6827 NPC245259
Remote Similarity 0.6822 NPC293628
Remote Similarity 0.6822 NPC122493
Remote Similarity 0.6822 NPC10781
Remote Similarity 0.68 NPC40488
Remote Similarity 0.6796 NPC470877
Remote Similarity 0.6789 NPC469457
Remote Similarity 0.6783 NPC275410
Remote Similarity 0.6783 NPC329011
Remote Similarity 0.6768 NPC14326
Remote Similarity 0.6759 NPC164514
Remote Similarity 0.6759 NPC108606
Remote Similarity 0.6759 NPC226096
Remote Similarity 0.6759 NPC290515
Remote Similarity 0.6759 NPC303611
Remote Similarity 0.6754 NPC24777
Remote Similarity 0.6735 NPC192623
Remote Similarity 0.6733 NPC3210
Remote Similarity 0.6731 NPC159178
Remote Similarity 0.6731 NPC74936
Remote Similarity 0.6731 NPC78041
Remote Similarity 0.6731 NPC209764
Remote Similarity 0.6731 NPC141139
Remote Similarity 0.6731 NPC471307
Remote Similarity 0.6731 NPC121872
Remote Similarity 0.6724 NPC474584
Remote Similarity 0.6702 NPC244738
Remote Similarity 0.6697 NPC12730
Remote Similarity 0.6667 NPC276949
Remote Similarity 0.6667 NPC470926
Remote Similarity 0.6667 NPC219246
Remote Similarity 0.6667 NPC324569
Remote Similarity 0.6667 NPC35850
Remote Similarity 0.6667 NPC472258
Remote Similarity 0.6639 NPC14672
Remote Similarity 0.6639 NPC315276
Remote Similarity 0.6639 NPC285926
Remote Similarity 0.6636 NPC214200
Remote Similarity 0.6636 NPC215351
Remote Similarity 0.6636 NPC228400
Remote Similarity 0.6636 NPC20142
Remote Similarity 0.661 NPC33742
Remote Similarity 0.6607 NPC194390
Remote Similarity 0.6607 NPC88267
Remote Similarity 0.6607 NPC113326
Remote Similarity 0.6607 NPC224610
Remote Similarity 0.6571 NPC172128
Remote Similarity 0.6562 NPC98976
Remote Similarity 0.6556 NPC21211
Remote Similarity 0.6555 NPC197470
Remote Similarity 0.6542 NPC246757
Remote Similarity 0.6542 NPC471309
Remote Similarity 0.6542 NPC291070
Remote Similarity 0.6538 NPC325441
Remote Similarity 0.6535 NPC474088
Remote Similarity 0.6508 NPC477937
Remote Similarity 0.6504 NPC273830
Remote Similarity 0.65 NPC470544
Remote Similarity 0.65 NPC2265
Remote Similarity 0.6495 NPC271642
Remote Similarity 0.6491 NPC473498
Remote Similarity 0.6491 NPC274089
Remote Similarity 0.6491 NPC191215
Remote Similarity 0.6486 NPC474582
Remote Similarity 0.6481 NPC58674
Remote Similarity 0.6455 NPC322598
Remote Similarity 0.6446 NPC470545
Remote Similarity 0.6439 NPC478140
Remote Similarity 0.6423 NPC200964
Remote Similarity 0.6423 NPC326232
Remote Similarity 0.6423 NPC476990
Remote Similarity 0.6415 NPC258627
Remote Similarity 0.6415 NPC78154
Remote Similarity 0.6412 NPC141050
Remote Similarity 0.6404 NPC474695
Remote Similarity 0.6393 NPC314992
Remote Similarity 0.6393 NPC470546
Remote Similarity 0.6379 NPC77294
Remote Similarity 0.6371 NPC202521
Remote Similarity 0.6349 NPC222466
Remote Similarity 0.6349 NPC22746
Remote Similarity 0.6348 NPC45033
Remote Similarity 0.6341 NPC283760
Remote Similarity 0.632 NPC252878
Remote Similarity 0.6299 NPC101719
Remote Similarity 0.6296 NPC473661
Remote Similarity 0.6289 NPC299134
Remote Similarity 0.6286 NPC17497
Remote Similarity 0.6286 NPC60408
Remote Similarity 0.6286 NPC305602
Remote Similarity 0.6281 NPC10286
Remote Similarity 0.6281 NPC213
Remote Similarity 0.627 NPC175726
Remote Similarity 0.627 NPC474082
Remote Similarity 0.627 NPC46427
Remote Similarity 0.627 NPC6975
Remote Similarity 0.6264 NPC66517
Remote Similarity 0.6261 NPC211551
Remote Similarity 0.6261 NPC143516
Remote Similarity 0.626 NPC220698
Remote Similarity 0.625 NPC125732
Remote Similarity 0.6238 NPC309279
Remote Similarity 0.623 NPC239357
Remote Similarity 0.623 NPC313673
Remote Similarity 0.6226 NPC262393
Remote Similarity 0.6207 NPC130898
Remote Similarity 0.6207 NPC474973
Remote Similarity 0.6207 NPC474804
Remote Similarity 0.6207 NPC471447
Remote Similarity 0.6198 NPC246904
Remote Similarity 0.6198 NPC113099
Remote Similarity 0.619 NPC109151
Remote Similarity 0.6183 NPC126458
Remote Similarity 0.6179 NPC137096
Remote Similarity 0.6154 NPC111428
Remote Similarity 0.6154 NPC238023
Remote Similarity 0.6154 NPC310758
Remote Similarity 0.6148 NPC132636
Remote Similarity 0.6148 NPC473573
Remote Similarity 0.6146 NPC263385
Remote Similarity 0.6142 NPC35996
Remote Similarity 0.614 NPC239854
Remote Similarity 0.614 NPC318154
Remote Similarity 0.6121 NPC476198
Remote Similarity 0.6121 NPC473418
Remote Similarity 0.6119 NPC314835
Remote Similarity 0.6111 NPC475915
Remote Similarity 0.6087 NPC71009
Remote Similarity 0.6087 NPC178902
Remote Similarity 0.6087 NPC202613
Remote Similarity 0.6087 NPC471317
Remote Similarity 0.6087 NPC68055
Remote Similarity 0.6087 NPC471310
Remote Similarity 0.6082 NPC121708
Remote Similarity 0.6082 NPC125144
Remote Similarity 0.6071 NPC33168
Remote Similarity 0.6066 NPC118202
Remote Similarity 0.6066 NPC470550
Remote Similarity 0.6063 NPC27581
Remote Similarity 0.6053 NPC289381
Remote Similarity 0.6053 NPC155847
Remote Similarity 0.6047 NPC474479
Remote Similarity 0.6045 NPC267237
Remote Similarity 0.6042 NPC200936
Remote Similarity 0.6036 NPC256452
Remote Similarity 0.6034 NPC469974
Remote Similarity 0.6032 NPC27833
Remote Similarity 0.6031 NPC473322
Remote Similarity 0.602 NPC1901
Remote Similarity 0.6016 NPC283130
Remote Similarity 0.6016 NPC317254
Remote Similarity 0.6016 NPC328683

Drug Structure

External Identifiers

TTD   DCL000751
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10192617
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  190.11
ALogP  -0.6294
MLogP  2.34
XLogP  2.963
HDA  3
HBD  3
Rotatable Bonds  4
TPSA  56.11
RO5 Violation  0