Drug Information

Drug ID:  NPD1078
Drug Name:  
Molecular Formula:  C13H18N2O
Canonical SMILES:  COc1ncc2c(c1)CCC1C2N(C)CC1
Standard InCHI:  InChI=1S/C13H18N2O/c1-15-6-5-9-3-4-10-7-12(16-2)14-8-11(10)13(9)15/h7-9,13H,3-6H2,1-2H3
Standard InCHIKey:  MMHQNOZJLLYHKX-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1078

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 0.7965 NPC471294
Intermediate Similarity 0.7944 NPC92111
Intermediate Similarity 0.7889 NPC76748
Intermediate Similarity 0.7853 NPC208284
Intermediate Similarity 0.7833 NPC296527
Intermediate Similarity 0.7824 NPC473057
Intermediate Similarity 0.7802 NPC133140
Intermediate Similarity 0.7802 NPC195268
Intermediate Similarity 0.7796 NPC176538
Intermediate Similarity 0.776 NPC289786
Intermediate Similarity 0.776 NPC307963
Intermediate Similarity 0.7754 NPC232727
Intermediate Similarity 0.7742 NPC287437
Intermediate Similarity 0.7725 NPC285558
Intermediate Similarity 0.7701 NPC329747
Intermediate Similarity 0.7701 NPC477019
Intermediate Similarity 0.7701 NPC329793
Intermediate Similarity 0.7676 NPC13880
Intermediate Similarity 0.7674 NPC471178
Intermediate Similarity 0.7661 NPC471177
Intermediate Similarity 0.7661 NPC177404
Intermediate Similarity 0.7661 NPC124542
Intermediate Similarity 0.7661 NPC59779
Intermediate Similarity 0.7647 NPC476582
Intermediate Similarity 0.7647 NPC4071
Intermediate Similarity 0.7647 NPC476578
Intermediate Similarity 0.7634 NPC267928
Intermediate Similarity 0.7634 NPC224928
Intermediate Similarity 0.763 NPC98187
Intermediate Similarity 0.7629 NPC251160
Intermediate Similarity 0.7619 NPC26872
Intermediate Similarity 0.7606 NPC315957
Intermediate Similarity 0.7606 NPC234197
Intermediate Similarity 0.7604 NPC82548
Intermediate Similarity 0.7598 NPC470474
Intermediate Similarity 0.7581 NPC194967
Intermediate Similarity 0.7581 NPC251090
Intermediate Similarity 0.7579 NPC475774
Intermediate Similarity 0.7579 NPC476138
Intermediate Similarity 0.7579 NPC245816
Intermediate Similarity 0.7565 NPC174758
Intermediate Similarity 0.7565 NPC174672
Intermediate Similarity 0.7552 NPC313189
Intermediate Similarity 0.7513 NPC19872
Intermediate Similarity 0.75 NPC470164
Intermediate Similarity 0.75 NPC323345
Intermediate Similarity 0.7487 NPC473053
Intermediate Similarity 0.7459 NPC176127
Intermediate Similarity 0.7458 NPC259545
Intermediate Similarity 0.7457 NPC315214
Intermediate Similarity 0.7457 NPC47298
Intermediate Similarity 0.7448 NPC264166
Intermediate Similarity 0.7448 NPC274291
Intermediate Similarity 0.7448 NPC476581
Intermediate Similarity 0.7448 NPC16452
Intermediate Similarity 0.7448 NPC118832
Intermediate Similarity 0.7448 NPC165349
Intermediate Similarity 0.7448 NPC329708
Intermediate Similarity 0.7448 NPC36229
Intermediate Similarity 0.7448 NPC47059
Intermediate Similarity 0.7436 NPC167860
Intermediate Similarity 0.7436 NPC123976
Intermediate Similarity 0.7436 NPC470020
Intermediate Similarity 0.7423 NPC475910
Intermediate Similarity 0.7421 NPC121772
Intermediate Similarity 0.7418 NPC84478
Intermediate Similarity 0.7414 NPC159319
Intermediate Similarity 0.7414 NPC97367
Intermediate Similarity 0.7414 NPC32028
Intermediate Similarity 0.7411 NPC149471
Intermediate Similarity 0.7411 NPC478074
Intermediate Similarity 0.7411 NPC271215
Intermediate Similarity 0.741 NPC471323
Intermediate Similarity 0.7409 NPC472111
Intermediate Similarity 0.7389 NPC232340
Intermediate Similarity 0.7384 NPC26850
Intermediate Similarity 0.7374 NPC470549
Intermediate Similarity 0.7371 NPC135549
Intermediate Similarity 0.7363 NPC133306
Intermediate Similarity 0.736 NPC296482
Intermediate Similarity 0.736 NPC202768
Intermediate Similarity 0.736 NPC53069
Intermediate Similarity 0.7347 NPC188420
Intermediate Similarity 0.7347 NPC471304
Intermediate Similarity 0.7347 NPC290689
Intermediate Similarity 0.7337 NPC274982
Intermediate Similarity 0.7337 NPC170114
Intermediate Similarity 0.7333 NPC287208
Intermediate Similarity 0.7292 NPC31930
Intermediate Similarity 0.7283 NPC129721
Intermediate Similarity 0.7278 NPC134586
Intermediate Similarity 0.7264 NPC100079
Intermediate Similarity 0.7264 NPC23614
Intermediate Similarity 0.7259 NPC11464
Intermediate Similarity 0.7247 NPC126481
Intermediate Similarity 0.7247 NPC476518
Intermediate Similarity 0.7245 NPC476465
Intermediate Similarity 0.7243 NPC171171
Intermediate Similarity 0.7241 NPC310118
Intermediate Similarity 0.7241 NPC84508
Intermediate Similarity 0.7238 NPC211997
Intermediate Similarity 0.7236 NPC162530
Intermediate Similarity 0.7232 NPC108469
Intermediate Similarity 0.7219 NPC95783
Intermediate Similarity 0.7214 NPC473513
Intermediate Similarity 0.7208 NPC185782
Intermediate Similarity 0.7208 NPC469589
Intermediate Similarity 0.7207 NPC121658
Intermediate Similarity 0.7207 NPC14651
Intermediate Similarity 0.72 NPC235076
Intermediate Similarity 0.7198 NPC314954
Intermediate Similarity 0.7186 NPC112206
Intermediate Similarity 0.7186 NPC264176
Intermediate Similarity 0.7186 NPC202605
Intermediate Similarity 0.7186 NPC472098
Intermediate Similarity 0.7186 NPC316981
Intermediate Similarity 0.7186 NPC96405
Intermediate Similarity 0.7186 NPC26679
Intermediate Similarity 0.7186 NPC171409
Intermediate Similarity 0.7179 NPC182570
Intermediate Similarity 0.7179 NPC265605
Intermediate Similarity 0.7179 NPC48564
Intermediate Similarity 0.7179 NPC475070
Intermediate Similarity 0.7178 NPC173080
Intermediate Similarity 0.7171 NPC322482
Intermediate Similarity 0.7167 NPC111624
Intermediate Similarity 0.7158 NPC222592
Intermediate Similarity 0.7158 NPC168486
Intermediate Similarity 0.715 NPC476287
Intermediate Similarity 0.715 NPC11017
Intermediate Similarity 0.715 NPC266931
Intermediate Similarity 0.7143 NPC193267
Intermediate Similarity 0.7143 NPC17565
Intermediate Similarity 0.7143 NPC213530
Intermediate Similarity 0.7143 NPC46451
Intermediate Similarity 0.7135 NPC284678
Intermediate Similarity 0.7135 NPC204717
Intermediate Similarity 0.7122 NPC122463
Intermediate Similarity 0.7119 NPC118511
Intermediate Similarity 0.7105 NPC198673
Intermediate Similarity 0.7105 NPC103230
Intermediate Similarity 0.7105 NPC106937
Intermediate Similarity 0.7097 NPC314002
Intermediate Similarity 0.7094 NPC473041
Intermediate Similarity 0.7094 NPC204446
Intermediate Similarity 0.7094 NPC96321
Intermediate Similarity 0.7081 NPC220765
Intermediate Similarity 0.7077 NPC295898
Intermediate Similarity 0.7075 NPC295228
Intermediate Similarity 0.7074 NPC183805
Intermediate Similarity 0.7073 NPC60621
Intermediate Similarity 0.7067 NPC110151
Intermediate Similarity 0.7065 NPC236668
Intermediate Similarity 0.7055 NPC324611
Intermediate Similarity 0.7053 NPC280964
Intermediate Similarity 0.7053 NPC114335
Intermediate Similarity 0.7053 NPC141915
Intermediate Similarity 0.7049 NPC283152
Intermediate Similarity 0.7047 NPC127085
Intermediate Similarity 0.7043 NPC284559
Intermediate Similarity 0.7039 NPC210434
Intermediate Similarity 0.7037 NPC3715
Intermediate Similarity 0.7033 NPC312872
Intermediate Similarity 0.703 NPC146976
Intermediate Similarity 0.7029 NPC51054
Intermediate Similarity 0.7022 NPC263439
Intermediate Similarity 0.7021 NPC46580
Intermediate Similarity 0.7019 NPC470018
Intermediate Similarity 0.7019 NPC212125
Intermediate Similarity 0.7019 NPC471313
Intermediate Similarity 0.7019 NPC471311
Intermediate Similarity 0.7017 NPC158129
Intermediate Similarity 0.7016 NPC329541
Intermediate Similarity 0.7011 NPC472168
Intermediate Similarity 0.7005 NPC65277
Intermediate Similarity 0.7005 NPC122436
Remote Similarity 0.6995 NPC150048
Remote Similarity 0.6995 NPC152768
Remote Similarity 0.6995 NPC148183
Remote Similarity 0.6995 NPC203754
Remote Similarity 0.6995 NPC8022
Remote Similarity 0.6995 NPC470799
Remote Similarity 0.699 NPC52801
Remote Similarity 0.6986 NPC74575
Remote Similarity 0.6985 NPC470931
Remote Similarity 0.6984 NPC242928
Remote Similarity 0.6981 NPC180504
Remote Similarity 0.698 NPC471080
Remote Similarity 0.698 NPC469592
Remote Similarity 0.6978 NPC313791
Remote Similarity 0.6976 NPC292958
Remote Similarity 0.697 NPC474145
Remote Similarity 0.697 NPC475841
Remote Similarity 0.6963 NPC99666
Remote Similarity 0.6959 NPC239954
Remote Similarity 0.6959 NPC168911
Remote Similarity 0.6957 NPC216612
Remote Similarity 0.6957 NPC118121
Remote Similarity 0.6952 NPC62069
Remote Similarity 0.6947 NPC134079

Drug Structure

External Identifiers

TTD   DNC001328
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10198317
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  218.14
ALogP  -0.2512
MLogP  2.56
XLogP  1.821
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  25.36
RO5 Violation  0