ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

33221894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,3-dichlorophenoxy)-N-[3-(1-piperidyl)propyl]propanamide (2R)-2-(2,3-dichlorophenoxy)-N-[…

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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)	3.93	9.76	-53.73	2	4	1	43	360.305	7	↓ MOL2 SDF SMILES Flexibase

33221895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,3-dichlorophenoxy)-N-[3-(1-piperidyl)propyl]propanamide (2S)-2-(2,3-dichlorophenoxy)-N-[…

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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)	3.93	9.81	-53.73	2	4	1	43	360.305	7	↓ MOL2 SDF SMILES Flexibase

36107339

Analogs

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Popular Name: (2S)-2-(2-ethylphenoxy)-N-[3-[(2S)-2-ethyl-1-piperidyl]propyl]propanamide (2S)-2-(2-ethylphenoxy)-N-[3-[(2…

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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)	4.40	11.3	-44.98	2	4	1	43	347.523	9	↓ MOL2 SDF SMILES Flexibase

36107341

Analogs

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Popular Name: (2S)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]-2-(3-methoxyphenoxy)butanamide (2S)-N-[3-[(3S,5S)-3,5-dimethyl-…

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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)	3.92	9.79	-46.25	2	5	1	52	363.522	9	↓ MOL2 SDF SMILES Flexibase

36107343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]-2-(3-methoxyphenoxy)butanamide (2R)-N-[3-[(3S,5S)-3,5-dimethyl-…

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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)	3.92	9.8	-46.3	2	5	1	52	363.522	9	↓ MOL2 SDF SMILES Flexibase

36124363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,3-dimethylphenoxy)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]butanamide (2S)-2-(2,3-dimethylphenoxy)-N-[…

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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)	4.69	11.76	-46.59	2	4	1	43	361.55	8	↓ MOL2 SDF SMILES Flexibase

36124366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,3-dimethylphenoxy)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]butanamide (2R)-2-(2,3-dimethylphenoxy)-N-[…

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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)	4.69	11.78	-46.57	2	4	1	43	361.55	8	↓ MOL2 SDF SMILES Flexibase

36127195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dimethylphenoxy)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]butanamide (2S)-2-(3,4-dimethylphenoxy)-N-[…

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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)	4.72	11.7	-47.03	2	4	1	43	361.55	8	↓ MOL2 SDF SMILES Flexibase

36127196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethylphenoxy)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]butanamide (2R)-2-(3,4-dimethylphenoxy)-N-[…

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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)	4.72	11.72	-47.1	2	4	1	43	361.55	8	↓ MOL2 SDF SMILES Flexibase

22695909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-2-fluoro-phenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]acetamide 2-(4-bromo-2-fluoro-phenoxy)-N-[…

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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)	3.45	9.49	-54.22	2	4	1	43	388.301	7	↓ MOL2 SDF SMILES Flexibase

13668881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methoxyphenoxy)-N-[3-(1-piperidyl)propyl]butanamide (2R)-2-(4-methoxyphenoxy)-N-[3-(…

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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)	3.23	8.65	-47.47	2	5	1	52	335.468	9	↓ MOL2 SDF SMILES Flexibase

13668882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methoxyphenoxy)-N-[3-(1-piperidyl)propyl]butanamide (2S)-2-(4-methoxyphenoxy)-N-[3-(…

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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)	3.23	8.67	-47.53	2	5	1	52	335.468	9	↓ MOL2 SDF SMILES Flexibase

13670005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]acetamide 2-(4-methoxyphenoxy)-N-[3-(4-met…

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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)	2.61	8.08	-48.97	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase

13670068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]acetamide 2-(3,5-dimethylphenoxy)-N-[3-(4-…

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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)	3.38	10.13	-47.35	2	4	1	43	319.469	7	↓ MOL2 SDF SMILES Flexibase

13670229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methylphenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]propanamide (2R)-2-(3-methylphenoxy)-N-[3-(4…

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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)	3.34	10.05	-47.75	2	4	1	43	319.469	7	↓ MOL2 SDF SMILES Flexibase

13670230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methylphenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]propanamide (2S)-2-(3-methylphenoxy)-N-[3-(4…

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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)	3.34	10.09	-47.81	2	4	1	43	319.469	7	↓ MOL2 SDF SMILES Flexibase

13670267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]acetamide 2-(4-chlorophenoxy)-N-[3-(4-meth…

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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)	3.23	9.32	-47.57	2	4	1	43	325.86	7	↓ MOL2 SDF SMILES Flexibase

13670522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-dichlorophenoxy)-N-[3-(1-piperidyl)propyl]acetamide 2-(2,4-dichlorophenoxy)-N-[3-(1-…

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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)	3.59	9.22	-48.64	2	4	1	43	346.278	7	↓ MOL2 SDF SMILES Flexibase

13670598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methoxyphenoxy)-N-[3-(1-piperidyl)propyl]propanamide (2S)-2-(4-methoxyphenoxy)-N-[3-(…

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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)	2.73	8.06	-47.48	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase

13670599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methoxyphenoxy)-N-[3-(1-piperidyl)propyl]propanamide (2R)-2-(4-methoxyphenoxy)-N-[3-(…

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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)	2.73	8.06	-47.45	2	5	1	52	321.441	8	↓ MOL2 SDF SMILES Flexibase

13671810

Analogs

14400014

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenoxy)-N-[3-(1-piperidyl)propyl]acetamide 2-(3,5-dimethylphenoxy)-N-[3-(1-…

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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)	3.13	9.51	-46.43	2	4	1	43	305.442	7	↓ MOL2 SDF SMILES Flexibase

13671902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenoxy-N-[3-(1-piperidyl)propyl]acetamide 2-phenoxy-N-[3-(1-piperidyl)prop…

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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)	2.31	8.18	-46.34	2	4	1	43	277.388	7	↓ MOL2 SDF SMILES Flexibase

13674507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(methyl-methylsulfonyl-amino)methyl]phenoxy]-N-[3-(1-piperidyl)propyl]acetamide 2-[4-[(methyl-methylsulfonyl-ami…

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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	6.96	-52.79	2	7	1	80	398.549	10	↓ MOL2 SDF SMILES Flexibase

13675602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethylphenoxy)-N-[3-(4-methyl-1-piperidyl)propyl]acetamide 2-(3,4-dimethylphenoxy)-N-[3-(4-…

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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)	3.38	10.01	-47.41	2	4	1	43	319.469	7	↓ MOL2 SDF SMILES Flexibase

63240526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[3-(4-methyl-1-piperidyl)propyl]-2-[4-(3-oxobutyl)phenoxy]propanamide (2S)-N-[3-(4-methyl-1-piperidyl)…

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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)	3.16	11.46	-51.83	2	5	1	60	375.533	10	↓ MOL2 SDF SMILES Flexibase

66042191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-difluorophenoxy)-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]propanamide (2R)-2-(3,4-difluorophenoxy)-N-[…

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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)	3.26	9.31	-45.21	2	4	1	43	341.422	7	↓ MOL2 SDF SMILES Flexibase

66067697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-(4-methyl-1-piperidyl)propyl]-2-phenoxy-propanamide (2R)-N-[3-(4-methyl-1-piperidyl)…

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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)	2.91	9.32	-47.54	2	4	1	43	305.442	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12891
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 = 12891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12891&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": "12891"        

    });
</script>

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