NPASS drugs

Drug Information

Drug ID:	NPD3954
Drug Name:	Mequitazine
Molecular Formula:	C20H22N2S
Canonical SMILES:	c1ccc2c(c1)N(CC13CCN(CC1)CC3)c1c(S2)cccc1
Standard InCHI:	InChI=1S/C20H22N2S/c1-3-7-18-16(5-1)22(17-6-2-4-8-19(17)23-18)15-20-9-12-21(13-10-20)14-11-20/h1-8H,9-15H2
Standard InCHIKey:	FXKSIMKLXMWGEF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3954

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	711
0.1-0.2	7661
0.2-0.3	14402
0.3-0.4	5462
0.4-0.5	2185
0.5-0.6	444
0.6-0.7	21
0.7-0.8	2
0.8-0.85	2
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	0.8333	NPC473417
Intermediate Similarity	0.807	NPC328877
Intermediate Similarity	0.7436	NPC291610
Intermediate Similarity	0.7143	NPC252794
Remote Similarity	0.6767	NPC475915
Remote Similarity	0.6599	NPC320863
Remote Similarity	0.6579	NPC229477
Remote Similarity	0.6565	NPC218710
Remote Similarity	0.6533	NPC321617
Remote Similarity	0.6466	NPC313449
Remote Similarity	0.6406	NPC302790
Remote Similarity	0.6288	NPC296163
Remote Similarity	0.6288	NPC187036
Remote Similarity	0.6222	NPC192209
Remote Similarity	0.6202	NPC434
Remote Similarity	0.6202	NPC79618
Remote Similarity	0.6194	NPC288232
Remote Similarity	0.6176	NPC264580
Remote Similarity	0.6121	NPC134825
Remote Similarity	0.6116	NPC470926
Remote Similarity	0.6078	NPC469735
Remote Similarity	0.6053	NPC20144
Remote Similarity	0.6014	NPC471123
Remote Similarity	0.6014	NPC145754
Remote Similarity	0.6	NPC476131
Remote Similarity	0.5972	NPC328590
Remote Similarity	0.5959	NPC69914
Remote Similarity	0.5959	NPC53044
Remote Similarity	0.5944	NPC273714
Remote Similarity	0.5933	NPC469560
Remote Similarity	0.5931	NPC9856
Remote Similarity	0.5924	NPC206592
Remote Similarity	0.5903	NPC476140
Remote Similarity	0.5899	NPC226143
Remote Similarity	0.5897	NPC109787
Remote Similarity	0.5874	NPC476322
Remote Similarity	0.5855	NPC186284
Remote Similarity	0.5855	NPC22082
Remote Similarity	0.5849	NPC161108
Remote Similarity	0.584	NPC329430
Remote Similarity	0.5833	NPC469740
Remote Similarity	0.5828	NPC314102
Remote Similarity	0.5828	NPC251722
Remote Similarity	0.5816	NPC257490
Remote Similarity	0.5814	NPC239854
Remote Similarity	0.5802	NPC474880
Remote Similarity	0.5802	NPC221786
Remote Similarity	0.5793	NPC478079
Remote Similarity	0.5793	NPC469949
Remote Similarity	0.5789	NPC130251
Remote Similarity	0.5789	NPC164802
Remote Similarity	0.5786	NPC54102
Remote Similarity	0.5786	NPC162689
Remote Similarity	0.5772	NPC191444
Remote Similarity	0.5769	NPC474430
Remote Similarity	0.5767	NPC229173
Remote Similarity	0.5767	NPC255229
Remote Similarity	0.5767	NPC81229
Remote Similarity	0.5758	NPC475420
Remote Similarity	0.5752	NPC104483
Remote Similarity	0.5752	NPC88097
Remote Similarity	0.5752	NPC66775
Remote Similarity	0.575	NPC478076
Remote Similarity	0.5738	NPC297532
Remote Similarity	0.5736	NPC326792
Remote Similarity	0.5732	NPC194881
Remote Similarity	0.5725	NPC143156
Remote Similarity	0.5714	NPC20322
Remote Similarity	0.5714	NPC104070
Remote Similarity	0.5714	NPC2949
Remote Similarity	0.5714	NPC81561
Remote Similarity	0.5714	NPC287895
Remote Similarity	0.5704	NPC314192
Remote Similarity	0.5691	NPC176858
Remote Similarity	0.5691	NPC315403
Remote Similarity	0.5685	NPC476950
Remote Similarity	0.5685	NPC135488
Remote Similarity	0.5683	NPC125416
Remote Similarity	0.5682	NPC474695
Remote Similarity	0.5682	NPC313362
Remote Similarity	0.5674	NPC177684
Remote Similarity	0.5674	NPC291962
Remote Similarity	0.5667	NPC169016
Remote Similarity	0.5664	NPC268534
Remote Similarity	0.5659	NPC75496
Remote Similarity	0.5655	NPC122718
Remote Similarity	0.5652	NPC271642
Remote Similarity	0.5649	NPC470301
Remote Similarity	0.5643	NPC148140
Remote Similarity	0.5636	NPC469741
Remote Similarity	0.5634	NPC112373
Remote Similarity	0.5634	NPC161956
Remote Similarity	0.5634	NPC258531
Remote Similarity	0.5625	NPC329825
Remote Similarity	0.5625	NPC33421
Remote Similarity	0.5616	NPC69277
Remote Similarity	0.561	NPC30445
Remote Similarity	0.561	NPC475990
Remote Similarity	0.5603	NPC471402
Remote Similarity	0.5603	NPC240136
Remote Similarity	0.5603	NPC297486

Drug Structure

NPD3954 OpenBabel08211704332D 23 27 0 0 1 0 0 0 0 0999 V2000 -5.3960 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.5176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.6639 0.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3960 1.5176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	322.15
ALogP	1.0604
MLogP	3.33
XLogP	4.861
HDA	2
HBD	0
Rotatable Bonds	2
TPSA	31.78
RO5 Violation	0