NPASS drugs

Drug Information

Drug ID:	NPD4189
Drug Name:	(2-Benzhydryloxyethyl)Diethyl-Methylammonium
Molecular Formula:	C20H28NO
Canonical SMILES:	CC[N+](CCOC(c1ccccc1)c1ccccc1)(CC)C
Standard InCHI:	InChI=1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
Standard InCHIKey:	IHFMXHPNVAVTCJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4189

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	93
0.1-0.2	770
0.2-0.3	2445
0.3-0.4	8771
0.4-0.5	9233
0.5-0.6	8158
0.6-0.7	1340
0.7-0.8	78
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9894	NPC316797
Intermediate Similarity	0.8224	NPC24777
Intermediate Similarity	0.7979	NPC165212
Intermediate Similarity	0.7949	NPC255253
Intermediate Similarity	0.789	NPC292758
Intermediate Similarity	0.789	NPC65855
Intermediate Similarity	0.781	NPC228400
Intermediate Similarity	0.781	NPC214200
Intermediate Similarity	0.7748	NPC269340
Intermediate Similarity	0.76	NPC304760
Intermediate Similarity	0.7551	NPC95429
Intermediate Similarity	0.7542	NPC316896
Intermediate Similarity	0.7453	NPC475954
Intermediate Similarity	0.7407	NPC327226
Intermediate Similarity	0.7379	NPC119631
Intermediate Similarity	0.7374	NPC304538
Intermediate Similarity	0.7347	NPC106313
Intermediate Similarity	0.73	NPC475710
Intermediate Similarity	0.73	NPC58616
Intermediate Similarity	0.7297	NPC135464
Intermediate Similarity	0.7297	NPC92623
Intermediate Similarity	0.729	NPC313918
Intermediate Similarity	0.7282	NPC240108
Intermediate Similarity	0.7282	NPC213156
Intermediate Similarity	0.7273	NPC150254
Intermediate Similarity	0.7273	NPC304761
Intermediate Similarity	0.7273	NPC147000
Intermediate Similarity	0.7273	NPC226778
Intermediate Similarity	0.7213	NPC211218
Intermediate Similarity	0.7213	NPC328267
Intermediate Similarity	0.7213	NPC307020
Intermediate Similarity	0.7207	NPC211551
Intermediate Similarity	0.7207	NPC154899
Intermediate Similarity	0.7207	NPC233396
Intermediate Similarity	0.7184	NPC220893
Intermediate Similarity	0.7172	NPC475199
Intermediate Similarity	0.7172	NPC99394
Intermediate Similarity	0.7172	NPC87299
Intermediate Similarity	0.7172	NPC103326
Intermediate Similarity	0.7172	NPC329319
Intermediate Similarity	0.7172	NPC283012
Intermediate Similarity	0.717	NPC215351
Intermediate Similarity	0.717	NPC20142
Intermediate Similarity	0.7167	NPC321133
Intermediate Similarity	0.7157	NPC89377
Intermediate Similarity	0.7143	NPC164449
Intermediate Similarity	0.7143	NPC184030
Intermediate Similarity	0.7143	NPC326801
Intermediate Similarity	0.713	NPC290515
Intermediate Similarity	0.713	NPC226096
Intermediate Similarity	0.713	NPC108606
Intermediate Similarity	0.713	NPC303611
Intermediate Similarity	0.713	NPC164514
Intermediate Similarity	0.7129	NPC99482
Intermediate Similarity	0.7105	NPC474272
Intermediate Similarity	0.7105	NPC265211
Intermediate Similarity	0.7105	NPC306045
Intermediate Similarity	0.7091	NPC60373
Intermediate Similarity	0.7091	NPC154905
Intermediate Similarity	0.7075	NPC23453
Intermediate Similarity	0.7071	NPC117180
Intermediate Similarity	0.7064	NPC98911
Intermediate Similarity	0.7064	NPC472318
Intermediate Similarity	0.7049	NPC26285
Intermediate Similarity	0.7043	NPC95977
Intermediate Similarity	0.7037	NPC325499
Intermediate Similarity	0.7037	NPC33168
Intermediate Similarity	0.7027	NPC234305
Intermediate Similarity	0.7025	NPC263835
Intermediate Similarity	0.7025	NPC476183
Intermediate Similarity	0.7019	NPC173443
Intermediate Similarity	0.7016	NPC62101
Intermediate Similarity	0.7016	NPC95733
Intermediate Similarity	0.7009	NPC123175
Intermediate Similarity	0.7009	NPC176730
Intermediate Similarity	0.7009	NPC58674
Intermediate Similarity	0.7009	NPC5472
Intermediate Similarity	0.7	NPC245927
Intermediate Similarity	0.7	NPC73637
Intermediate Similarity	0.7	NPC121478
Remote Similarity	0.6991	NPC474376
Remote Similarity	0.6991	NPC113457
Remote Similarity	0.6991	NPC472315
Remote Similarity	0.6991	NPC472316
Remote Similarity	0.6991	NPC475203
Remote Similarity	0.699	NPC211237
Remote Similarity	0.6981	NPC265521
Remote Similarity	0.6972	NPC470161
Remote Similarity	0.697	NPC328178
Remote Similarity	0.6967	NPC476184
Remote Similarity	0.6967	NPC476281
Remote Similarity	0.6964	NPC85977
Remote Similarity	0.696	NPC29477
Remote Similarity	0.696	NPC136112
Remote Similarity	0.696	NPC141739
Remote Similarity	0.696	NPC320242
Remote Similarity	0.6957	NPC273837
Remote Similarity	0.6952	NPC172128
Remote Similarity	0.6942	NPC43275
Remote Similarity	0.6942	NPC256369
Remote Similarity	0.6937	NPC300166
Remote Similarity	0.6935	NPC285394
Remote Similarity	0.6923	NPC42911
Remote Similarity	0.6923	NPC128368
Remote Similarity	0.6923	NPC290353
Remote Similarity	0.6923	NPC265002
Remote Similarity	0.6923	NPC153795
Remote Similarity	0.6917	NPC212850
Remote Similarity	0.6917	NPC189724
Remote Similarity	0.6917	NPC83289
Remote Similarity	0.6909	NPC132078
Remote Similarity	0.6909	NPC78119
Remote Similarity	0.6909	NPC216468
Remote Similarity	0.6909	NPC51333
Remote Similarity	0.69	NPC133050
Remote Similarity	0.6894	NPC231163
Remote Similarity	0.6894	NPC318591
Remote Similarity	0.6891	NPC303370
Remote Similarity	0.687	NPC469636
Remote Similarity	0.6864	NPC474544
Remote Similarity	0.6864	NPC26524
Remote Similarity	0.6864	NPC1986
Remote Similarity	0.6857	NPC1793
Remote Similarity	0.6857	NPC231591
Remote Similarity	0.6857	NPC199567
Remote Similarity	0.6855	NPC471315
Remote Similarity	0.6855	NPC471314
Remote Similarity	0.6855	NPC476278
Remote Similarity	0.6847	NPC213730
Remote Similarity	0.6847	NPC42211
Remote Similarity	0.6847	NPC294741
Remote Similarity	0.6842	NPC136962
Remote Similarity	0.6838	NPC166837
Remote Similarity	0.6838	NPC234376
Remote Similarity	0.6827	NPC198747
Remote Similarity	0.6822	NPC321956
Remote Similarity	0.681	NPC158854
Remote Similarity	0.68	NPC476260
Remote Similarity	0.68	NPC476241
Remote Similarity	0.6796	NPC474354
Remote Similarity	0.6789	NPC26244
Remote Similarity	0.6789	NPC21959
Remote Similarity	0.6786	NPC40258
Remote Similarity	0.6786	NPC91461
Remote Similarity	0.6786	NPC7686
Remote Similarity	0.6783	NPC186469
Remote Similarity	0.6777	NPC476266
Remote Similarity	0.6772	NPC218323
Remote Similarity	0.6769	NPC118419
Remote Similarity	0.6765	NPC172984
Remote Similarity	0.6757	NPC471576
Remote Similarity	0.6757	NPC118343
Remote Similarity	0.6754	NPC269457
Remote Similarity	0.6754	NPC42383
Remote Similarity	0.6754	NPC470393
Remote Similarity	0.6752	NPC2682
Remote Similarity	0.6752	NPC63345
Remote Similarity	0.6752	NPC475852
Remote Similarity	0.675	NPC473507
Remote Similarity	0.6746	NPC476179
Remote Similarity	0.6746	NPC476125
Remote Similarity	0.6731	NPC474211
Remote Similarity	0.6731	NPC93843
Remote Similarity	0.6729	NPC71853
Remote Similarity	0.6727	NPC473388
Remote Similarity	0.6727	NPC270654
Remote Similarity	0.6726	NPC474365
Remote Similarity	0.6726	NPC301943
Remote Similarity	0.6724	NPC75440
Remote Similarity	0.6724	NPC201959
Remote Similarity	0.6724	NPC97811
Remote Similarity	0.6723	NPC120217
Remote Similarity	0.6719	NPC172403
Remote Similarity	0.6715	NPC247298
Remote Similarity	0.67	NPC170484
Remote Similarity	0.6699	NPC168855
Remote Similarity	0.6698	NPC9822
Remote Similarity	0.6697	NPC76938
Remote Similarity	0.6697	NPC471581
Remote Similarity	0.6697	NPC151715
Remote Similarity	0.6696	NPC289381
Remote Similarity	0.6696	NPC155847
Remote Similarity	0.6694	NPC301651
Remote Similarity	0.6694	NPC473556
Remote Similarity	0.6693	NPC65310
Remote Similarity	0.6692	NPC281104
Remote Similarity	0.6667	NPC90194
Remote Similarity	0.6667	NPC242913
Remote Similarity	0.6667	NPC9687
Remote Similarity	0.6667	NPC118099
Remote Similarity	0.6667	NPC475598
Remote Similarity	0.6667	NPC273907
Remote Similarity	0.6667	NPC14950
Remote Similarity	0.6667	NPC76785
Remote Similarity	0.6667	NPC476102
Remote Similarity	0.6667	NPC151706
Remote Similarity	0.6667	NPC96625
Remote Similarity	0.6667	NPC49577
Remote Similarity	0.6667	NPC128645
Remote Similarity	0.6667	NPC59561

Drug Structure

NPD4189 OpenBabel08211704332D 22 23 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 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 -1.0000 -0.0000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 1 21 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	298.22
ALogP	-0.8175
MLogP	3.44
XLogP	6.381
HDA	1
HBD	0
Rotatable Bonds	11
TPSA	9.23
RO5 Violation	1