ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62038353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenyl)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]propan-2-amine (2S)-1-(4-fluorophenyl)-N-[(1S)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.21	-99.39	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase

62038354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-fluorophenyl)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]propan-2-amine (2R)-1-(4-fluorophenyl)-N-[(1S)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.07	-93.58	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase

62038355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenyl)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]propan-2-amine (2S)-1-(4-fluorophenyl)-N-[(1R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	9.72	-94.97	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase

62038356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-fluorophenyl)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]propan-2-amine (2R)-1-(4-fluorophenyl)-N-[(1R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.2	-99.27	3	2	2	21	280.431	5	↓ MOL2 SDF SMILES Flexibase

62038361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-1-(4-fluorophenyl)propan-2-amine (2S)-N-[(1R)-1-(1-ethyl-4-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	10.36	-95.38	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

62038362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-1-(4-fluorophenyl)propan-2-amine (2S)-N-[(1S)-1-(1-ethyl-4-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	10.87	-99.66	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

62038363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-1-(4-fluorophenyl)propan-2-amine (2R)-N-[(1R)-1-(1-ethyl-4-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	10.73	-97.51	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

62038364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-1-(4-fluorophenyl)propan-2-amine (2R)-N-[(1S)-1-(1-ethyl-4-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	10.72	-93.62	3	2	2	21	294.458	6	↓ MOL2 SDF SMILES Flexibase

11816465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetamido-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidyl)methyl]propanamide 3-acetamido-N-[2-(4-methoxypheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	-0.09	-60.07	2	6	1	63	376.521	9	↓ MOL2 SDF SMILES Flexibase

12031127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methyl-4-piperidyl)methyl]pent-2-enamide (E)-N-[2-(4-methoxyphenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	12.25	-47.2	1	4	1	34	359.534	8	↓ MOL2 SDF SMILES Flexibase

69895066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(phenethylamino)methyl]-1-piperidyl]ethanol 2-[4-[(phenethylamino)methyl]-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	6.63	-100.59	4	3	2	41	264.413	7	↓ MOL2 SDF SMILES Flexibase

69897057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[methyl(phenethyl)amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[methyl(phenethyl)ami…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	9.26	-99.26	3	3	2	29	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.95	-40.27	2	3	1	28	291.459	7	↓ MOL2 SDF SMILES Flexibase

69897059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[[methyl(phenethyl)amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[methyl(phenethyl)ami…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	9.31	-98.37	3	3	2	29	292.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.05	-39.9	2	3	1	28	291.459	7	↓ MOL2 SDF SMILES Flexibase

69899237

Analogs

44518155
44518156
44518159
44518160
44518566

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methylamino]ethanol (1S)-1-(3,4-difluorophenyl)-2-[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	3.62	-110.18	5	4	2	61	316.392	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.28	-37.46	4	4	1	57	315.384	7	↓ MOL2 SDF SMILES Flexibase

69899240

Analogs

44518155
44518156
44518159
44518160
44518566

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methylamino]ethanol (1R)-1-(3,4-difluorophenyl)-2-[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	3.71	-110.46	5	4	2	61	316.392	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.28	-38.21	4	4	1	57	315.384	7	↓ MOL2 SDF SMILES Flexibase

69923278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[(phenethylamino)methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[(phenethylamino)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	7.42	-102.55	4	3	2	41	278.44	7	↓ MOL2 SDF SMILES Flexibase

69923283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[(phenethylamino)methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[(phenethylamino)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	7.42	-102.59	4	3	2	41	278.44	7	↓ MOL2 SDF SMILES Flexibase

69950520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-fluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methyl-methyl-amino]ethanol (1R)-1-(4-fluorophenyl)-2-[[1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.54	-101.5	4	4	2	49	312.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.21	-45.87	3	4	1	48	311.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.49	-35.32	3	4	1	48	311.421	7	↓ MOL2 SDF SMILES Flexibase

69950522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-fluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methyl-methyl-amino]ethanol (1S)-1-(4-fluorophenyl)-2-[[1-(2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.49	-101.51	4	4	2	49	312.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	0.99	-6.61	2	4	0	47	310.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	3.17	-45.62	3	4	1	48	311.421	7	↓ MOL2 SDF SMILES Flexibase

69950523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[methyl(phenethyl)amino]methyl]-1-piperidyl]ethanol 2-[4-[[methyl(phenethyl)amino]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	8.52	-96.27	3	3	2	29	278.44	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	6.19	-40.71	2	3	1	28	277.432	7	↓ MOL2 SDF SMILES Flexibase

69974317

Analogs

44518138
44518139
44518151
44518152
44518166

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methyl-methyl-amino]ethanol (1R)-1-(2,4-difluorophenyl)-2-[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.59	-99.17	4	4	2	49	330.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.24	-6.6	2	4	0	47	328.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.26	-43.33	3	4	1	48	329.411	7	↓ MOL2 SDF SMILES Flexibase

69974320

Analogs

44518138
44518139
44518151
44518152
44518166

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[[1-(2-hydroxyethyl)-4-piperidyl]methyl-methyl-amino]ethanol (1S)-1-(2,4-difluorophenyl)-2-[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	5.89	-98.17	4	4	2	49	330.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	1.54	-6.91	2	4	0	47	328.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.56	-43.84	3	4	1	48	329.411	7	↓ MOL2 SDF SMILES Flexibase

70336685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-[methyl-[(1-methyl-4-piperidyl)methyl]amino]-2-phenyl-propan-1-ol (2R)-2-amino-3-[methyl-[(1-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	4	-94.86	5	4	2	56	293.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.83	-35.11	4	4	1	54	292.447	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.58	-199.62	6	4	3	57	294.463	6	↓ MOL2 SDF SMILES Flexibase

70336687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-[methyl-[(1-methyl-4-piperidyl)methyl]amino]-2-phenyl-propan-1-ol (2S)-2-amino-3-[methyl-[(1-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	4.01	-96.53	5	4	2	56	293.455	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	4.48	-34.29	4	4	1	54	292.447	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	5.64	-200.52	6	4	3	57	294.463	6	↓ MOL2 SDF SMILES Flexibase

37209089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(4-fluorophenyl)ethyl]-1-(1-propyl-4-piperidyl)ethanamine (1R)-N-[2-(4-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	11.06	-106.85	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase

37209090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(4-fluorophenyl)ethyl]-1-(1-propyl-4-piperidyl)ethanamine (1S)-N-[2-(4-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	10.96	-106.63	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase

37209091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	10.32	-105.35	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase

37209092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	10.22	-105.14	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase

37209093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(4-fluorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1S)-N-[2-(4-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	9.58	-104.82	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase

37209094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(4-fluorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1R)-N-[2-(4-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	9.66	-104.98	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase

37209336

Analogs

44516304
44516306
44517695
44517696

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	9.55	-102.7	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

37209337

Analogs

44516304
44516306
44517695
44517696

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	9.46	-102.61	3	3	2	30	292.467	7	↓ MOL2 SDF SMILES Flexibase

37209338

Analogs

44516304
44516306
44517695
44517696

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(4-methoxyphenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1S)-N-[2-(4-methoxyphenyl)ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.81	-102.19	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase

37209339

Analogs

44516304
44516306
44517695
44517696

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(4-methoxyphenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1R)-N-[2-(4-methoxyphenyl)ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.9	-102.33	3	3	2	30	278.44	6	↓ MOL2 SDF SMILES Flexibase

37209564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(2-fluorophenyl)ethyl]-1-(1-propyl-4-piperidyl)ethanamine (1R)-N-[2-(2-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	11.03	-99.94	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase

37209565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(2-fluorophenyl)ethyl]-1-(1-propyl-4-piperidyl)ethanamine (1S)-N-[2-(2-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	10.93	-99.05	3	2	2	21	294.458	7	↓ MOL2 SDF SMILES Flexibase

37209566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[2-(2-fluorophenyl)ethyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.27	-98.5	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase

37209567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[2-(2-fluorophenyl)ethyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	10.18	-97.58	3	2	2	21	280.431	6	↓ MOL2 SDF SMILES Flexibase

37209568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(2-fluorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1S)-N-[2-(2-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	9.54	-97.3	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase

37209569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(2-fluorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1R)-N-[2-(2-fluorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	9.62	-98.2	3	2	2	21	266.404	5	↓ MOL2 SDF SMILES Flexibase

37209688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(1-ethyl-4-piperidyl)ethanamine (1R)-N-[2-(2,4-dichlorophenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	11.17	-102.28	3	2	2	21	331.331	6	↓ MOL2 SDF SMILES Flexibase

37209689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(1-ethyl-4-piperidyl)ethanamine (1S)-N-[2-(2,4-dichlorophenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	11.07	-101.35	3	2	2	21	331.331	6	↓ MOL2 SDF SMILES Flexibase

37209690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1S)-N-[2-(2,4-dichlorophenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	10.42	-100.99	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase

37209691

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(1-methyl-4-piperidyl)ethanamine (1R)-N-[2-(2,4-dichlorophenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	10.51	-101.96	3	2	2	21	317.304	5	↓ MOL2 SDF SMILES Flexibase

37209812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-phenethyl-1-(1-propyl-4-piperidyl)ethanamine (1R)-N-phenethyl-1-(1-propyl-4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	10.99	-101.01	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

37209813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-phenethyl-1-(1-propyl-4-piperidyl)ethanamine (1S)-N-phenethyl-1-(1-propyl-4-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	10.99	-100.98	3	2	2	21	276.468	7	↓ MOL2 SDF SMILES Flexibase

37209814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-phenethyl-ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	10.25	-99.53	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase

37209815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-phenethyl-ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	10.24	-99.53	3	2	2	21	262.441	6	↓ MOL2 SDF SMILES Flexibase

37209816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-phenethyl-ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	9.51	-99.04	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase

37209817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-phenethyl-ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	9.59	-99.23	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18221
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 18221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18221&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "18221"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations