NPASS drugs

Drug Information

Drug ID:	NPD2913
Drug Name:	Mianserin Hydrochloride
Molecular Formula:	C18H20N2.ClH
Canonical SMILES:	CN1CCN2C(C1)c1ccccc1Cc1c2cccc1.Cl
Standard InCHI:	InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
Standard InCHIKey:	YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2913

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	466
0.1-0.2	3011
0.2-0.3	10782
0.3-0.4	11227
0.4-0.5	3666
0.5-0.6	1388
0.6-0.7	315
0.7-0.8	32
0.8-0.85	1
0.85-0.9	2
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
High Similarity	0.8774	NPC291610
High Similarity	0.8632	NPC475915
Intermediate Similarity	0.8095	NPC470926
Intermediate Similarity	0.7983	NPC192209
Intermediate Similarity	0.7797	NPC296163
Intermediate Similarity	0.7797	NPC187036
Intermediate Similarity	0.775	NPC313673
Intermediate Similarity	0.7739	NPC79618
Intermediate Similarity	0.7698	NPC252794
Intermediate Similarity	0.7686	NPC313449
Intermediate Similarity	0.7672	NPC302790
Intermediate Similarity	0.7623	NPC264580
Intermediate Similarity	0.7611	NPC239854
Intermediate Similarity	0.7545	NPC329430
Intermediate Similarity	0.7521	NPC288232
Intermediate Similarity	0.7436	NPC434
Intermediate Similarity	0.7364	NPC476950
Intermediate Similarity	0.7357	NPC109787
Intermediate Similarity	0.7333	NPC104070
Intermediate Similarity	0.7252	NPC9856
Intermediate Similarity	0.7231	NPC145754
Intermediate Similarity	0.7207	NPC108800
Intermediate Similarity	0.7164	NPC313352
Intermediate Similarity	0.7122	NPC473868
Intermediate Similarity	0.7122	NPC63157
Intermediate Similarity	0.7121	NPC473417
Intermediate Similarity	0.7099	NPC478079
Intermediate Similarity	0.708	NPC314102
Intermediate Similarity	0.708	NPC251722
Intermediate Similarity	0.7071	NPC20144
Intermediate Similarity	0.7031	NPC257490
Intermediate Similarity	0.7029	NPC130251
Intermediate Similarity	0.7027	NPC191444
Intermediate Similarity	0.7015	NPC53044
Intermediate Similarity	0.7008	NPC226143
Remote Similarity	0.6993	NPC21605
Remote Similarity	0.6978	NPC88097
Remote Similarity	0.6972	NPC469735
Remote Similarity	0.6937	NPC176858
Remote Similarity	0.6934	NPC471123
Remote Similarity	0.6934	NPC198988
Remote Similarity	0.6934	NPC325599
Remote Similarity	0.6929	NPC81561
Remote Similarity	0.6923	NPC469740
Remote Similarity	0.6897	NPC33421
Remote Similarity	0.6897	NPC40070
Remote Similarity	0.6897	NPC66936
Remote Similarity	0.6884	NPC325252
Remote Similarity	0.6875	NPC291962
Remote Similarity	0.6875	NPC54102
Remote Similarity	0.6875	NPC162689
Remote Similarity	0.6875	NPC177684
Remote Similarity	0.6857	NPC186284
Remote Similarity	0.6857	NPC22082
Remote Similarity	0.6853	NPC264589
Remote Similarity	0.685	NPC148140
Remote Similarity	0.6833	NPC474695
Remote Similarity	0.6822	NPC161956
Remote Similarity	0.6822	NPC112373
Remote Similarity	0.6822	NPC258531
Remote Similarity	0.6818	NPC258046
Remote Similarity	0.6818	NPC122718
Remote Similarity	0.6803	NPC164802
Remote Similarity	0.6788	NPC162417
Remote Similarity	0.6788	NPC316104
Remote Similarity	0.6781	NPC206592
Remote Similarity	0.6757	NPC476297
Remote Similarity	0.6738	NPC301760
Remote Similarity	0.6738	NPC104483
Remote Similarity	0.6727	NPC229477
Remote Similarity	0.6718	NPC268534
Remote Similarity	0.6714	NPC469560
Remote Similarity	0.6697	NPC119677
Remote Similarity	0.6696	NPC30445
Remote Similarity	0.6696	NPC322040
Remote Similarity	0.6696	NPC111233
Remote Similarity	0.6695	NPC323726
Remote Similarity	0.6692	NPC316582
Remote Similarity	0.669	NPC2949
Remote Similarity	0.669	NPC59084
Remote Similarity	0.6667	NPC184437
Remote Similarity	0.6667	NPC228515
Remote Similarity	0.6667	NPC243162
Remote Similarity	0.6667	NPC169433
Remote Similarity	0.6667	NPC222029
Remote Similarity	0.6667	NPC271642
Remote Similarity	0.6643	NPC469537
Remote Similarity	0.6641	NPC215519
Remote Similarity	0.6636	NPC169016
Remote Similarity	0.6623	NPC276085
Remote Similarity	0.6623	NPC6436
Remote Similarity	0.6623	NPC474880
Remote Similarity	0.6623	NPC221786
Remote Similarity	0.6623	NPC56765
Remote Similarity	0.6623	NPC475990
Remote Similarity	0.6621	NPC469525
Remote Similarity	0.6607	NPC262295
Remote Similarity	0.6579	NPC229173
Remote Similarity	0.6579	NPC78154
Remote Similarity	0.6579	NPC474058
Remote Similarity	0.6577	NPC478076
Remote Similarity	0.6571	NPC98976
Remote Similarity	0.6557	NPC473418
Remote Similarity	0.6554	NPC243756
Remote Similarity	0.6554	NPC154602
Remote Similarity	0.6545	NPC134825
Remote Similarity	0.6544	NPC328590
Remote Similarity	0.6535	NPC314141
Remote Similarity	0.6533	NPC476219
Remote Similarity	0.6525	NPC218268
Remote Similarity	0.6522	NPC282398
Remote Similarity	0.6514	NPC231986
Remote Similarity	0.6507	NPC470440
Remote Similarity	0.6507	NPC204141
Remote Similarity	0.65	NPC300299
Remote Similarity	0.6493	NPC46358
Remote Similarity	0.6493	NPC192533
Remote Similarity	0.649	NPC51054
Remote Similarity	0.649	NPC29285
Remote Similarity	0.6489	NPC143603
Remote Similarity	0.6489	NPC91958
Remote Similarity	0.6486	NPC133162
Remote Similarity	0.6483	NPC311330
Remote Similarity	0.6479	NPC150259
Remote Similarity	0.6471	NPC81229
Remote Similarity	0.6471	NPC255229
Remote Similarity	0.6463	NPC212799
Remote Similarity	0.6462	NPC476566
Remote Similarity	0.6458	NPC115611
Remote Similarity	0.6454	NPC267508
Remote Similarity	0.6452	NPC2165
Remote Similarity	0.6452	NPC195507
Remote Similarity	0.6447	NPC104345
Remote Similarity	0.6443	NPC475763
Remote Similarity	0.6439	NPC179605
Remote Similarity	0.6439	NPC279385
Remote Similarity	0.6438	NPC116519
Remote Similarity	0.6429	NPC194881
Remote Similarity	0.6429	NPC469741
Remote Similarity	0.6419	NPC470111
Remote Similarity	0.6412	NPC471402
Remote Similarity	0.6412	NPC240136
Remote Similarity	0.6412	NPC297486
Remote Similarity	0.6405	NPC318065
Remote Similarity	0.6405	NPC206819
Remote Similarity	0.6403	NPC22079
Remote Similarity	0.6393	NPC474430
Remote Similarity	0.6391	NPC314192
Remote Similarity	0.6391	NPC103292
Remote Similarity	0.6389	NPC315348
Remote Similarity	0.6389	NPC470301
Remote Similarity	0.6389	NPC316811
Remote Similarity	0.6389	NPC32002
Remote Similarity	0.6387	NPC271797
Remote Similarity	0.6387	NPC21174
Remote Similarity	0.6364	NPC474582
Remote Similarity	0.6364	NPC225319
Remote Similarity	0.6358	NPC325903
Remote Similarity	0.6357	NPC475450
Remote Similarity	0.6348	NPC173991
Remote Similarity	0.6346	NPC475420
Remote Similarity	0.6343	NPC48564
Remote Similarity	0.6343	NPC182570
Remote Similarity	0.6343	NPC265605
Remote Similarity	0.6343	NPC39818
Remote Similarity	0.6329	NPC474897
Remote Similarity	0.6324	NPC476322
Remote Similarity	0.6323	NPC282339
Remote Similarity	0.6323	NPC99632
Remote Similarity	0.632	NPC20322
Remote Similarity	0.6312	NPC329688
Remote Similarity	0.6312	NPC189812
Remote Similarity	0.6309	NPC201380
Remote Similarity	0.6309	NPC179787
Remote Similarity	0.6299	NPC41257
Remote Similarity	0.6299	NPC36495
Remote Similarity	0.6299	NPC193410
Remote Similarity	0.6296	NPC329825
Remote Similarity	0.6291	NPC122106
Remote Similarity	0.6291	NPC285381
Remote Similarity	0.6286	NPC69914
Remote Similarity	0.6282	NPC478182
Remote Similarity	0.628	NPC256288
Remote Similarity	0.6279	NPC57051
Remote Similarity	0.6276	NPC471574
Remote Similarity	0.6276	NPC73767
Remote Similarity	0.6273	NPC121903
Remote Similarity	0.6267	NPC318086
Remote Similarity	0.6267	NPC321911
Remote Similarity	0.6267	NPC473329
Remote Similarity	0.6266	NPC475248
Remote Similarity	0.6266	NPC63047
Remote Similarity	0.6258	NPC44773
Remote Similarity	0.6258	NPC215584
Remote Similarity	0.6258	NPC248117
Remote Similarity	0.625	NPC242269
Remote Similarity	0.625	NPC83214
Remote Similarity	0.625	NPC290094
Remote Similarity	0.6242	NPC478186
Remote Similarity	0.6242	NPC63545

Drug Structure

NPD2913 OpenBabel08211702562D 21 23 0 0 1 0 0 0 0 0999 V2000 3.3787 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -0.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -4.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -3.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -3.3507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0839 -5.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -3.1282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.9881 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 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	264.16
ALogP	0.5693
MLogP	3.22
XLogP	4.72
HDA	2
HBD	0
Rotatable Bonds	1
TPSA	6.48
RO5 Violation	0