Drug Information

Drug ID:  NPD5940
Drug Name:  
Molecular Formula:  C24H28N2O3
Canonical SMILES:  CCN(C(=O)c1ccc(cc1)C1=CC2(CCNCC2)Oc2c1c(O)ccc2)CC
Standard InCHI:  InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
Standard InCHIKey:  OPIKUXLJQFYMSC-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5940

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 0.8171 NPC327005
Intermediate Similarity 0.8023 NPC99723
Intermediate Similarity 0.7625 NPC266425
Intermediate Similarity 0.7514 NPC223077
Intermediate Similarity 0.7514 NPC56887
Intermediate Similarity 0.7514 NPC193853
Intermediate Similarity 0.75 NPC288759
Intermediate Similarity 0.75 NPC38219
Intermediate Similarity 0.75 NPC15987
Intermediate Similarity 0.7487 NPC257728
Intermediate Similarity 0.7458 NPC209377
Intermediate Similarity 0.7446 NPC235194
Intermediate Similarity 0.744 NPC1534
Intermediate Similarity 0.7436 NPC257266
Intermediate Similarity 0.7425 NPC305355
Intermediate Similarity 0.7425 NPC475680
Intermediate Similarity 0.7423 NPC313112
Intermediate Similarity 0.7423 NPC301292
Intermediate Similarity 0.7421 NPC281629
Intermediate Similarity 0.7412 NPC196114
Intermediate Similarity 0.74 NPC38964
Intermediate Similarity 0.7396 NPC219915
Intermediate Similarity 0.7391 NPC115998
Intermediate Similarity 0.7391 NPC39753
Intermediate Similarity 0.7384 NPC474052
Intermediate Similarity 0.7381 NPC64908
Intermediate Similarity 0.7381 NPC156590
Intermediate Similarity 0.7381 NPC205006
Intermediate Similarity 0.7381 NPC147688
Intermediate Similarity 0.7381 NPC118840
Intermediate Similarity 0.738 NPC283207
Intermediate Similarity 0.738 NPC469437
Intermediate Similarity 0.738 NPC208890
Intermediate Similarity 0.7368 NPC110303
Intermediate Similarity 0.7368 NPC23728
Intermediate Similarity 0.736 NPC153365
Intermediate Similarity 0.7349 NPC228661
Intermediate Similarity 0.7348 NPC129578
Intermediate Similarity 0.7346 NPC137264
Intermediate Similarity 0.7337 NPC299080
Intermediate Similarity 0.7337 NPC11561
Intermediate Similarity 0.7337 NPC59739
Intermediate Similarity 0.7337 NPC78803
Intermediate Similarity 0.7337 NPC293852
Intermediate Similarity 0.7337 NPC144499
Intermediate Similarity 0.7337 NPC226636
Intermediate Similarity 0.7337 NPC217083
Intermediate Similarity 0.7337 NPC62840
Intermediate Similarity 0.7337 NPC214236
Intermediate Similarity 0.7329 NPC197425
Intermediate Similarity 0.7329 NPC187907
Intermediate Similarity 0.7327 NPC82056
Intermediate Similarity 0.7326 NPC132592
Intermediate Similarity 0.7326 NPC160821
Intermediate Similarity 0.7323 NPC197125
Intermediate Similarity 0.7321 NPC172986
Intermediate Similarity 0.7321 NPC235239
Intermediate Similarity 0.7321 NPC69769
Intermediate Similarity 0.7321 NPC261227
Intermediate Similarity 0.7321 NPC270883
Intermediate Similarity 0.7314 NPC29647
Intermediate Similarity 0.731 NPC469758
Intermediate Similarity 0.731 NPC54577
Intermediate Similarity 0.731 NPC246948
Intermediate Similarity 0.731 NPC88964
Intermediate Similarity 0.731 NPC470647
Intermediate Similarity 0.731 NPC475052
Intermediate Similarity 0.731 NPC20488
Intermediate Similarity 0.731 NPC111786
Intermediate Similarity 0.731 NPC142405
Intermediate Similarity 0.731 NPC195621
Intermediate Similarity 0.731 NPC301276
Intermediate Similarity 0.731 NPC67805
Intermediate Similarity 0.731 NPC267375
Intermediate Similarity 0.731 NPC176229
Intermediate Similarity 0.731 NPC312973
Intermediate Similarity 0.731 NPC83357
Intermediate Similarity 0.731 NPC214774
Intermediate Similarity 0.7306 NPC471031
Intermediate Similarity 0.7306 NPC469689
Intermediate Similarity 0.7299 NPC149085
Intermediate Similarity 0.7294 NPC295696
Intermediate Similarity 0.7294 NPC166138
Intermediate Similarity 0.7294 NPC106985
Intermediate Similarity 0.7294 NPC18585
Intermediate Similarity 0.7289 NPC13408
Intermediate Similarity 0.7288 NPC119649
Intermediate Similarity 0.7288 NPC235143
Intermediate Similarity 0.7288 NPC205255
Intermediate Similarity 0.7288 NPC271388
Intermediate Similarity 0.7288 NPC230956
Intermediate Similarity 0.7283 NPC309692
Intermediate Similarity 0.7278 NPC110969
Intermediate Similarity 0.7278 NPC103362
Intermediate Similarity 0.7273 NPC79328
Intermediate Similarity 0.7267 NPC201731
Intermediate Similarity 0.7267 NPC283234
Intermediate Similarity 0.7267 NPC104406
Intermediate Similarity 0.7267 NPC296998
Intermediate Similarity 0.7267 NPC237635
Intermediate Similarity 0.7267 NPC473077
Intermediate Similarity 0.7267 NPC79469
Intermediate Similarity 0.7267 NPC97716
Intermediate Similarity 0.7267 NPC24673
Intermediate Similarity 0.7262 NPC220062
Intermediate Similarity 0.7262 NPC301217
Intermediate Similarity 0.7262 NPC170812
Intermediate Similarity 0.7262 NPC96565
Intermediate Similarity 0.7262 NPC55018
Intermediate Similarity 0.7262 NPC303633
Intermediate Similarity 0.7262 NPC216978
Intermediate Similarity 0.7257 NPC142527
Intermediate Similarity 0.7254 NPC241263
Intermediate Similarity 0.7251 NPC311741
Intermediate Similarity 0.7251 NPC257236
Intermediate Similarity 0.7251 NPC209040
Intermediate Similarity 0.7251 NPC469764
Intermediate Similarity 0.7251 NPC278175
Intermediate Similarity 0.7251 NPC234629
Intermediate Similarity 0.725 NPC218323
Intermediate Similarity 0.7247 NPC80759
Intermediate Similarity 0.7247 NPC79402
Intermediate Similarity 0.7246 NPC250266
Intermediate Similarity 0.7246 NPC266597
Intermediate Similarity 0.7238 NPC474881
Intermediate Similarity 0.7235 NPC17760
Intermediate Similarity 0.7232 NPC221864
Intermediate Similarity 0.7232 NPC7393
Intermediate Similarity 0.7229 NPC239495
Intermediate Similarity 0.7229 NPC9985
Intermediate Similarity 0.7225 NPC266572
Intermediate Similarity 0.7225 NPC161191
Intermediate Similarity 0.7225 NPC6511
Intermediate Similarity 0.7225 NPC296869
Intermediate Similarity 0.7222 NPC195392
Intermediate Similarity 0.7219 NPC6407
Intermediate Similarity 0.7219 NPC110228
Intermediate Similarity 0.7219 NPC76445
Intermediate Similarity 0.7219 NPC241100
Intermediate Similarity 0.7219 NPC150522
Intermediate Similarity 0.7219 NPC129853
Intermediate Similarity 0.7219 NPC284550
Intermediate Similarity 0.7219 NPC188243
Intermediate Similarity 0.7219 NPC159275
Intermediate Similarity 0.7212 NPC57601
Intermediate Similarity 0.7209 NPC477955
Intermediate Similarity 0.7202 NPC71903
Intermediate Similarity 0.7202 NPC280284
Intermediate Similarity 0.7202 NPC124269
Intermediate Similarity 0.7202 NPC188947
Intermediate Similarity 0.7202 NPC99333
Intermediate Similarity 0.7202 NPC234933
Intermediate Similarity 0.7202 NPC201395
Intermediate Similarity 0.7195 NPC112192
Intermediate Similarity 0.7195 NPC128348
Intermediate Similarity 0.7195 NPC309717
Intermediate Similarity 0.7195 NPC189106
Intermediate Similarity 0.7195 NPC113006
Intermediate Similarity 0.7195 NPC164236
Intermediate Similarity 0.7195 NPC66384
Intermediate Similarity 0.7193 NPC68104
Intermediate Similarity 0.7193 NPC39329
Intermediate Similarity 0.7193 NPC91560
Intermediate Similarity 0.7193 NPC316816
Intermediate Similarity 0.7193 NPC221432
Intermediate Similarity 0.7193 NPC75049
Intermediate Similarity 0.7193 NPC150408
Intermediate Similarity 0.7193 NPC175504
Intermediate Similarity 0.7193 NPC169591
Intermediate Similarity 0.7193 NPC257097
Intermediate Similarity 0.7193 NPC310130
Intermediate Similarity 0.7193 NPC478086
Intermediate Similarity 0.7193 NPC214166
Intermediate Similarity 0.7193 NPC149026
Intermediate Similarity 0.7193 NPC143896
Intermediate Similarity 0.7193 NPC164980
Intermediate Similarity 0.7186 NPC473887
Intermediate Similarity 0.7186 NPC124784
Intermediate Similarity 0.7186 NPC231772
Intermediate Similarity 0.7186 NPC127447
Intermediate Similarity 0.7186 NPC234133
Intermediate Similarity 0.7186 NPC29353
Intermediate Similarity 0.7186 NPC194281
Intermediate Similarity 0.7186 NPC47815
Intermediate Similarity 0.7186 NPC240593
Intermediate Similarity 0.7176 NPC3188
Intermediate Similarity 0.7176 NPC14871
Intermediate Similarity 0.7176 NPC282300
Intermediate Similarity 0.7175 NPC275575
Intermediate Similarity 0.7169 NPC172262
Intermediate Similarity 0.7168 NPC180477
Intermediate Similarity 0.7168 NPC166757
Intermediate Similarity 0.7168 NPC140120
Intermediate Similarity 0.7168 NPC14001
Intermediate Similarity 0.7164 NPC305542
Intermediate Similarity 0.716 NPC78913
Intermediate Similarity 0.716 NPC18260
Intermediate Similarity 0.716 NPC283079
Intermediate Similarity 0.716 NPC150648
Intermediate Similarity 0.716 NPC217186

Drug Structure

External Identifiers

TTD   DND000037
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   46931003
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  392.21
ALogP  -1.5297
MLogP  3.55
XLogP  4.156
HDA  3
HBD  2
Rotatable Bonds  8
TPSA  61.8
RO5 Violation  0