NPASS drugs

Drug Information

Drug ID:	NPD3371
Drug Name:	Morniflumate
Molecular Formula:	C19H20F3N3O3
Canonical SMILES:	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCCN1CCOCC1
Standard InCHI:	InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
Standard InCHIKey:	LDXSPUSKBDTEKA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD3371

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.

Range	Similarity Score Range
0-0.1	331
0.1-0.2	3280
0.2-0.3	9531
0.3-0.4	12527
0.4-0.5	2539
0.5-0.6	2015
0.6-0.7	643
0.7-0.8	24
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.7663	NPC107287
Intermediate Similarity	0.7598	NPC103361
Intermediate Similarity	0.7574	NPC135950
Intermediate Similarity	0.7552	NPC249614
Intermediate Similarity	0.7446	NPC112741
Intermediate Similarity	0.7433	NPC263455
Intermediate Similarity	0.7429	NPC243850
Intermediate Similarity	0.7343	NPC123395
Intermediate Similarity	0.7251	NPC289086
Intermediate Similarity	0.7196	NPC312860
Intermediate Similarity	0.7189	NPC230085
Intermediate Similarity	0.7189	NPC159630
Intermediate Similarity	0.7172	NPC476419
Intermediate Similarity	0.7163	NPC123839
Intermediate Similarity	0.7156	NPC116622
Intermediate Similarity	0.7136	NPC309498
Intermediate Similarity	0.7097	NPC118940
Intermediate Similarity	0.7087	NPC138370
Intermediate Similarity	0.7078	NPC147983
Intermediate Similarity	0.7078	NPC177996
Intermediate Similarity	0.707	NPC266249
Intermediate Similarity	0.7059	NPC167400
Intermediate Similarity	0.7044	NPC285923
Intermediate Similarity	0.7039	NPC469489
Remote Similarity	0.698	NPC317010
Remote Similarity	0.6961	NPC207851
Remote Similarity	0.6952	NPC109922
Remote Similarity	0.6935	NPC273532
Remote Similarity	0.6927	NPC282103
Remote Similarity	0.6909	NPC165837
Remote Similarity	0.6901	NPC79223
Remote Similarity	0.6892	NPC206343
Remote Similarity	0.6892	NPC477908
Remote Similarity	0.6835	NPC63041
Remote Similarity	0.683	NPC472555
Remote Similarity	0.6827	NPC44354
Remote Similarity	0.6821	NPC213914
Remote Similarity	0.6816	NPC191310
Remote Similarity	0.6808	NPC324245
Remote Similarity	0.6808	NPC320748
Remote Similarity	0.6808	NPC59033
Remote Similarity	0.6804	NPC304179
Remote Similarity	0.6804	NPC48042
Remote Similarity	0.6804	NPC472070
Remote Similarity	0.6804	NPC472550
Remote Similarity	0.68	NPC477901
Remote Similarity	0.6792	NPC245916
Remote Similarity	0.6789	NPC156044
Remote Similarity	0.6787	NPC318299
Remote Similarity	0.6787	NPC280473
Remote Similarity	0.6787	NPC323551
Remote Similarity	0.6771	NPC36405
Remote Similarity	0.6771	NPC207531
Remote Similarity	0.6757	NPC317752
Remote Similarity	0.6757	NPC51008
Remote Similarity	0.6757	NPC41724
Remote Similarity	0.674	NPC477911
Remote Similarity	0.674	NPC235364
Remote Similarity	0.6737	NPC471323
Remote Similarity	0.6729	NPC474916
Remote Similarity	0.6727	NPC472752
Remote Similarity	0.6726	NPC264674
Remote Similarity	0.6726	NPC477979
Remote Similarity	0.6726	NPC4421
Remote Similarity	0.6718	NPC209362
Remote Similarity	0.6713	NPC32451
Remote Similarity	0.6713	NPC328559
Remote Similarity	0.6712	NPC472553
Remote Similarity	0.6712	NPC476467
Remote Similarity	0.6712	NPC111732
Remote Similarity	0.6711	NPC319556
Remote Similarity	0.6701	NPC113812
Remote Similarity	0.67	NPC41717
Remote Similarity	0.6699	NPC278434
Remote Similarity	0.6697	NPC12944
Remote Similarity	0.6697	NPC327592
Remote Similarity	0.6697	NPC25442
Remote Similarity	0.6696	NPC477909
Remote Similarity	0.6696	NPC477907
Remote Similarity	0.6696	NPC42678
Remote Similarity	0.6682	NPC329024
Remote Similarity	0.6681	NPC477900
Remote Similarity	0.6681	NPC477899
Remote Similarity	0.6681	NPC26881
Remote Similarity	0.6667	NPC477788
Remote Similarity	0.6667	NPC6981
Remote Similarity	0.6667	NPC471197
Remote Similarity	0.6667	NPC82053
Remote Similarity	0.6667	NPC317373
Remote Similarity	0.6652	NPC228331
Remote Similarity	0.6652	NPC49547
Remote Similarity	0.6652	NPC319128
Remote Similarity	0.6651	NPC55493
Remote Similarity	0.6651	NPC317672
Remote Similarity	0.6637	NPC6576
Remote Similarity	0.6637	NPC144779
Remote Similarity	0.6637	NPC62367
Remote Similarity	0.6637	NPC212768
Remote Similarity	0.6637	NPC473115
Remote Similarity	0.6637	NPC471198
Remote Similarity	0.6637	NPC294579
Remote Similarity	0.6637	NPC75600
Remote Similarity	0.6637	NPC473089
Remote Similarity	0.6637	NPC158020
Remote Similarity	0.6632	NPC105811
Remote Similarity	0.6623	NPC477903
Remote Similarity	0.6622	NPC471192
Remote Similarity	0.6622	NPC470306
Remote Similarity	0.6622	NPC477910
Remote Similarity	0.6621	NPC132539
Remote Similarity	0.6615	NPC467188
Remote Similarity	0.6609	NPC260434
Remote Similarity	0.6608	NPC84815
Remote Similarity	0.6608	NPC301368
Remote Similarity	0.6608	NPC216428
Remote Similarity	0.6606	NPC470190
Remote Similarity	0.6606	NPC472063
Remote Similarity	0.6606	NPC472069
Remote Similarity	0.6606	NPC472062
Remote Similarity	0.6602	NPC164340
Remote Similarity	0.6596	NPC327769
Remote Similarity	0.6593	NPC471014
Remote Similarity	0.6593	NPC471016
Remote Similarity	0.6593	NPC475408
Remote Similarity	0.6592	NPC72956
Remote Similarity	0.6591	NPC314855
Remote Similarity	0.6591	NPC313345
Remote Similarity	0.6591	NPC313796
Remote Similarity	0.6591	NPC315638
Remote Similarity	0.6591	NPC472064
Remote Similarity	0.6589	NPC202812
Remote Similarity	0.6588	NPC111602
Remote Similarity	0.6588	NPC102338
Remote Similarity	0.6588	NPC63199
Remote Similarity	0.6588	NPC196251
Remote Similarity	0.6585	NPC84347
Remote Similarity	0.6584	NPC470894
Remote Similarity	0.658	NPC473506
Remote Similarity	0.6574	NPC67288
Remote Similarity	0.6571	NPC90415
Remote Similarity	0.6567	NPC91125
Remote Similarity	0.6565	NPC229893
Remote Similarity	0.6565	NPC250807
Remote Similarity	0.6565	NPC76565
Remote Similarity	0.6565	NPC57797
Remote Similarity	0.6564	NPC187494
Remote Similarity	0.6562	NPC6865
Remote Similarity	0.6562	NPC153980
Remote Similarity	0.6561	NPC314297
Remote Similarity	0.6561	NPC315545
Remote Similarity	0.6558	NPC77061
Remote Similarity	0.6558	NPC472116
Remote Similarity	0.6557	NPC83111
Remote Similarity	0.6555	NPC284559
Remote Similarity	0.6552	NPC476110
Remote Similarity	0.6552	NPC475600
Remote Similarity	0.6552	NPC74575
Remote Similarity	0.6552	NPC122968
Remote Similarity	0.6552	NPC475631
Remote Similarity	0.6552	NPC477787
Remote Similarity	0.6552	NPC328186
Remote Similarity	0.6552	NPC87152
Remote Similarity	0.6552	NPC228377
Remote Similarity	0.655	NPC477912
Remote Similarity	0.6547	NPC309845
Remote Similarity	0.6544	NPC284338
Remote Similarity	0.6543	NPC29702
Remote Similarity	0.6538	NPC477906
Remote Similarity	0.6537	NPC477902
Remote Similarity	0.6537	NPC473850
Remote Similarity	0.6537	NPC475498
Remote Similarity	0.6537	NPC475137
Remote Similarity	0.6533	NPC221100
Remote Similarity	0.6533	NPC234078
Remote Similarity	0.6532	NPC285192
Remote Similarity	0.6531	NPC70406
Remote Similarity	0.653	NPC57398
Remote Similarity	0.6528	NPC106824
Remote Similarity	0.6524	NPC471977
Remote Similarity	0.6524	NPC470486
Remote Similarity	0.6524	NPC471190
Remote Similarity	0.6524	NPC475644
Remote Similarity	0.6522	NPC127720
Remote Similarity	0.6522	NPC127026
Remote Similarity	0.6518	NPC470189
Remote Similarity	0.6518	NPC40919
Remote Similarity	0.6514	NPC214428
Remote Similarity	0.6514	NPC470279
Remote Similarity	0.6512	NPC19692
Remote Similarity	0.6512	NPC220151
Remote Similarity	0.6509	NPC472289
Remote Similarity	0.6508	NPC114310
Remote Similarity	0.6507	NPC243058
Remote Similarity	0.6507	NPC472099
Remote Similarity	0.6497	NPC251391
Remote Similarity	0.6494	NPC471980
Remote Similarity	0.6494	NPC64216
Remote Similarity	0.6493	NPC118084
Remote Similarity	0.6492	NPC74619
Remote Similarity	0.649	NPC73994

Drug Structure

NPD3371 OpenBabel08211703112D 29 31 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001448
DrugBank	DB09285
ChEMBL	CHEMBL2105059
IUPHAR/BPS
PharmaGKB
KEGG Drug	D05078
PubChem CID
ChEBI	136018
CAS Number	65847-85-0

Drug Properties

Molecular Weight	395.15
ALogP	0.5153
MLogP	2.56
XLogP	4.146
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	63.69
RO5 Violation	0