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ZINC Item

Suppliers, Protomers, & Similar Substances

11802127

Analogs

11993556
11993559

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-[[(3R)-3-methyl-1-piperidyl]methyl]furan-2-carboxylic 5-methyl-4-[[(3R)-3-methyl-1-pip…

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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)	1.87	7.52	-68.98	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11802129

Analogs

11993556
11993559

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-[[(3S)-3-methyl-1-piperidyl]methyl]furan-2-carboxylic 5-methyl-4-[[(3S)-3-methyl-1-pip…

Find On: PubMed — Wikipedia — Google

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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)	1.87	7.57	-69.31	1	4	0	58	237.299	3	↓ MOL2 SDF SMILES Flexibase

11803679

Analogs

11962756
11962757
11993422
11993423

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(2R,6R)-2,6-dimethyl-1-piper…

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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)	2.29	1.98	-62.89	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11803684

Analogs

11962756
11962757
11993422
11993423

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(2S,6S)-2,6-dimethyl-1-piper…

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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)	2.29	2.23	-64.66	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11823085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-carbamoyl-1-piperidyl)methyl]-5-methyl-furan-2-carboxylic 4-[(4-carbamoyl-1-piperidyl)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)	0.23	-1.3	-76.67	3	6	0	101	266.297	4	↓ MOL2 SDF SMILES Flexibase

11993422

Analogs

11993423
16729222
11803679
11803684

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-2-ethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(2R)-2-ethyl-1-piperidyl]met…

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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)	2.49	2.03	-66.1	1	4	0	58	251.326	4	↓ MOL2 SDF SMILES Flexibase

11993423

Analogs

16729222
11993422
11803679
11803684

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S)-2-ethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(2S)-2-ethyl-1-piperidyl]met…

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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)	2.49	2.1	-65.61	1	4	0	58	251.326	4	↓ MOL2 SDF SMILES Flexibase

11993556

Analogs

11993559
16729227
11802127
11802129

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(3R,5R)-3,5-dimethyl-1-piper…

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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)	2.35	2.37	-68.56	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

11993559

Analogs

16729227
11993556
11802127

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]-5-methyl-furan-2-carboxylic 4-[[(3S,5S)-3,5-dimethyl-1-piper…

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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)	2.35	2.43	-68.94	1	4	0	58	251.326	3	↓ MOL2 SDF SMILES Flexibase

36754435

Analogs

40475774
40475776
40475802
40475804
40475806

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	0.02	2.02	-46.1	3	5	1	70	239.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	4.29	-103.09	4	5	2	72	240.303	4	↓ MOL2 SDF SMILES Flexibase

37083575

Analogs

40475774
40475776
40475802
40475804
40475806

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-2-ethyl-1-piperidyl]methyl]furan-2-carboxylic 3-[[(2R)-2-ethyl-1-piperidyl]met…

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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)	2.27	7.89	-40.11	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.32	-51.27	0	4	-1	57	236.291	4	↓ MOL2 SDF SMILES Flexibase

37083576

Analogs

40475774
40475776
40475802
40475804
40475806

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-2-ethyl-1-piperidyl]methyl]furan-2-carboxylic 3-[[(2S)-2-ethyl-1-piperidyl]met…

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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)	2.27	8.23	-40.76	1	4	0	58	237.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	6.01	-51.45	0	4	-1	57	236.291	4	↓ MOL2 SDF SMILES Flexibase

52346980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]-N-methyl-methanamine 1-[3-[(4-ethyl-1-piperidyl)methy…

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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)	2.32	7.62	-105.56	3	3	2	34	238.375	5	↓ MOL2 SDF SMILES Flexibase

52346981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methyl]ethanamine N-[[3-[(4-ethyl-1-piperidyl)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)	2.69	8.49	-105.87	3	3	2	34	252.402	6	↓ MOL2 SDF SMILES Flexibase

52346982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methyl]propan-1-amine N-[[3-[(4-ethyl-1-piperidyl)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)	3.20	9.24	-107.77	3	3	2	34	266.429	7	↓ MOL2 SDF SMILES Flexibase

52346983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methyl]propan-2-amine N-[[3-[(4-ethyl-1-piperidyl)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)	2.99	9	-103.7	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52346985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methanamine [3-[(4-ethyl-1-piperidyl)methyl]…

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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)	1.94	5.76	-111.39	4	3	2	45	224.348	4	↓ MOL2 SDF SMILES Flexibase

52347010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methanamine [4-[(4-ethyl-1-piperidyl)methyl]…

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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)	2.17	6.59	-95.89	4	3	2	45	238.375	4	↓ MOL2 SDF SMILES Flexibase

52347084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]-N-methyl-methanamine 1-[4-[(4-ethyl-1-piperidyl)methy…

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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)	2.54	8.47	-91	3	3	2	34	252.402	5	↓ MOL2 SDF SMILES Flexibase

52347085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methyl]ethanamine N-[[4-[(4-ethyl-1-piperidyl)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)	2.92	9.33	-90.71	3	3	2	34	266.429	6	↓ MOL2 SDF SMILES Flexibase

52347086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methyl]propan-1-amine N-[[4-[(4-ethyl-1-piperidyl)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)	3.42	10.08	-92.24	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52347087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methyl]propan-2-amine N-[[4-[(4-ethyl-1-piperidyl)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)	3.21	9.83	-89.55	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52347089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[4-[(4-ethyl-1-piperidyl)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)	3.73	10.28	-88.74	3	3	2	34	294.483	6	↓ MOL2 SDF SMILES Flexibase

52347090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethyl-1-piperidyl)methyl]-5-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-ethyl-1-piperidyl)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)	3.66	10.78	-92.69	3	3	2	34	294.483	7	↓ MOL2 SDF SMILES Flexibase

52347097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[3-[(4-ethyl-1-piperidyl)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)	3.44	9.94	-109.15	3	3	2	34	280.456	7	↓ MOL2 SDF SMILES Flexibase

52370558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-ethyl-1-piperidyl)methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[3-[(4-ethyl-1-piperidyl)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)	3.50	9.42	-102.85	3	3	2	34	280.456	6	↓ MOL2 SDF SMILES Flexibase

52371567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine N-methyl-1-[3-[[(3R)-3-propoxy-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)	1.74	7.11	-106.64	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52371568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine N-methyl-1-[3-[[(3S)-3-propoxy-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)	1.74	7.3	-108.18	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52371569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[(3R)-3-propoxy-1-piperid…

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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)	2.11	7.97	-107.04	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52371570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[(3S)-3-propoxy-1-piperid…

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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)	2.11	8.16	-107.93	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52371571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[(3S)-3-propoxy-1-piperid…

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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)	2.62	8.92	-109.96	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52371572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[(3R)-3-propoxy-1-piperid…

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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)	2.62	8.72	-108.95	3	4	2	43	296.455	9	↓ MOL2 SDF SMILES Flexibase

52371573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[(3R)-3-propoxy-1-piperid…

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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)	2.41	8.49	-104.8	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52371574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[(3S)-3-propoxy-1-piperid…

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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)	2.41	8.69	-105.57	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52371577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine [3-[[(3R)-3-propoxy-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)	1.36	5.23	-112.59	4	4	2	54	254.374	6	↓ MOL2 SDF SMILES Flexibase

52371578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine [3-[[(3S)-3-propoxy-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)	1.36	5.43	-114.69	4	4	2	54	254.374	6	↓ MOL2 SDF SMILES Flexibase

52371597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-4-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine [5-methyl-4-[[(3R)-3-propoxy-1-p…

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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)	1.58	6.08	-97.47	4	4	2	54	268.401	6	↓ MOL2 SDF SMILES Flexibase

52371598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-methyl-4-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine [5-methyl-4-[[(3S)-3-propoxy-1-p…

Find On: PubMed — Wikipedia — Google

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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)	1.58	6.06	-94.74	4	4	2	54	268.401	6	↓ MOL2 SDF SMILES Flexibase

52371663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-methyl-4-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[[(3R)-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)	1.96	7.95	-92.55	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52371664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-methyl-4-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methanamine N-methyl-1-[5-methyl-4-[[(3S)-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)	1.96	7.93	-89.98	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52371665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[(3R)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[[(3R)-3-propoxy-…

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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)	2.34	8.81	-92.23	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52371666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-methyl-4-[[(3S)-3-propoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[5-methyl-4-[[(3S)-3-propoxy-…

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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)	2.34	8.79	-89.99	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52372181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(3R)-3-ethoxy-1-piperidyl]methyl]-2-furyl]-N-methyl-methanamine 1-[3-[[(3R)-3-ethoxy-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)	1.24	6.32	-106.41	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52372182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(3S)-3-ethoxy-1-piperidyl]methyl]-2-furyl]-N-methyl-methanamine 1-[3-[[(3S)-3-ethoxy-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)	1.24	6.51	-107.83	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52372183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[(3S)-3-ethoxy-1-piperidy…

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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)	1.61	7.37	-107.58	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52372184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]ethanamine N-[[3-[[(3R)-3-ethoxy-1-piperidy…

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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)	1.61	7.17	-106.76	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52372185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[(3S)-3-ethoxy-1-piperidy…

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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)	2.11	8.13	-109.61	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52372186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-1-amine N-[[3-[[(3R)-3-ethoxy-1-piperidy…

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)	2.11	7.93	-108.59	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52372187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3R)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[(3R)-3-ethoxy-1-piperidy…

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)	1.91	7.7	-106.19	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52372188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(3S)-3-ethoxy-1-piperidyl]methyl]-2-furyl]methyl]propan-2-amine N-[[3-[[(3S)-3-ethoxy-1-piperidy…

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)	1.91	7.9	-107.06	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 43485
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 = 43485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=43485&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": "43485"        

    });
</script>

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