ZINC 12

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)	1.85	7.66	-50.4	2	7	1	102	291.283	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.28	-10.52	1	7	0	97	290.275	7	↓ MOL2 SDF SMILES Flexibase

11993943

Analogs

58422091
11860997

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Popular Name: 4-[(benzyl-methyl-amino)methyl]-5-methyl-furan-2-carboxylic 4-[(benzyl-methyl-amino)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)	2.12	2.51	-74.1	1	4	0	58	259.305	5	↓ MOL2 SDF SMILES Flexibase

11997186

Analogs

11997188

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Popular Name: N-[(2S)-2-[3-[(3-furylmethyl-methyl-amino)methyl]phenoxy]propyl]pent-4-enamide N-[(2S)-2-[3-[(3-furylmethyl-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)	3.01	1.91	-45.44	2	5	1	56	357.474	11	↓ MOL2 SDF SMILES Flexibase

11997188

Analogs

11997186

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[3-[(3-furylmethyl-methyl-amino)methyl]phenoxy]propyl]pent-4-enamide N-[(2R)-2-[3-[(3-furylmethyl-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)	3.01	1.97	-44.71	2	5	1	56	357.474	11	↓ MOL2 SDF SMILES Flexibase

36967869

Analogs

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Popular Name: (1R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-1-phenyl-propan-1-amine (1R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.15	9.89	-35.64	2	2	1	30	272.412	5	↓ MOL2 SDF SMILES Flexibase

36967871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-1-phenyl-propan-1-amine (1R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.15	10.26	-34.92	2	2	1	30	272.412	5	↓ MOL2 SDF SMILES Flexibase

36967873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-1-phenyl-propan-1-amine (1S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.15	10.22	-34.93	2	2	1	30	272.412	5	↓ MOL2 SDF SMILES Flexibase

36967875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-1-phenyl-propan-1-amine (1S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.15	9.89	-35.95	2	2	1	30	272.412	5	↓ MOL2 SDF SMILES Flexibase

36968323

Analogs

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Popular Name: (1R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.31	10.11	-41.24	2	2	1	30	290.402	5	↓ MOL2 SDF SMILES Flexibase

36968325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.31	10.11	-41.34	2	2	1	30	290.402	5	↓ MOL2 SDF SMILES Flexibase

36968327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.31	10.38	-39.27	2	2	1	30	290.402	5	↓ MOL2 SDF SMILES Flexibase

36968329

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-fluorophenyl)-2-methyl-propan-1-amine (1S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.31	10.12	-40.46	2	2	1	30	290.402	5	↓ MOL2 SDF SMILES Flexibase

36975583

Analogs

37748360
37748361

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-propan-1-amine (1R)-1-(4-chlorophenyl)-N-[(1R)-…

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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)	4.83	10.41	-40.07	2	2	1	30	306.857	5	↓ MOL2 SDF SMILES Flexibase

36975585

Analogs

37748360
37748361

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-propan-1-amine (1R)-1-(4-chlorophenyl)-N-[(1S)-…

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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)	4.83	10.78	-39.06	2	2	1	30	306.857	5	↓ MOL2 SDF SMILES Flexibase

36975587

Analogs

37748360
37748361

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-propan-1-amine (1S)-1-(4-chlorophenyl)-N-[(1R)-…

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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)	4.83	10.74	-39.21	2	2	1	30	306.857	5	↓ MOL2 SDF SMILES Flexibase

36975589

Analogs

37748360
37748361

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-2-methyl-propan-1-amine (1S)-1-(4-chlorophenyl)-N-[(1S)-…

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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)	4.83	10.42	-40.42	2	2	1	30	306.857	5	↓ MOL2 SDF SMILES Flexibase

37067488

Analogs

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Popular Name: (1S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine (1S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	3.06	8.96	-40.22	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37067490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine (1R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	3.06	9.09	-38.14	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37067492

Analogs

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Popular Name: (1S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine (1S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	3.06	9.08	-38.02	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37067494

Analogs

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Popular Name: (1R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine (1R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	3.06	8.9	-39.98	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37074679

Analogs

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Popular Name: (1R)-1-(2,5-dimethyl-3-furyl)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.33	-44.47	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37074680

Analogs

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Popular Name: (1S)-1-(2,5-dimethyl-3-furyl)-N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.39	-45.73	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37074681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-furyl)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.36	-45.45	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37074682

Analogs

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Popular Name: (1S)-1-(2,5-dimethyl-3-furyl)-N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.36	-44.65	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37090021

Analogs

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Popular Name: (1R)-1-(2,5-dimethyl-3-furyl)-N-[(1S)-1-(5-fluoro-2-methoxy-phenyl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.44	-37.49	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37090022

Analogs

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Popular Name: (1S)-1-(2,5-dimethyl-3-furyl)-N-[(1S)-1-(5-fluoro-2-methoxy-phenyl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.54	-37.52	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37090023

Analogs

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Popular Name: (1R)-1-(2,5-dimethyl-3-furyl)-N-[(1R)-1-(5-fluoro-2-methoxy-phenyl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.51	-37.11	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37090024

Analogs

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Popular Name: (1S)-1-(2,5-dimethyl-3-furyl)-N-[(1R)-1-(5-fluoro-2-methoxy-phenyl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-furyl)-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)	3.55	8.4	-37.4	2	3	1	39	292.374	5	↓ MOL2 SDF SMILES Flexibase

37103528

Analogs

37748360
37748361
37748800
37748801

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(2,5-dimethylphenyl)ethanamine (1R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.23	10.17	-36.75	2	2	1	30	272.412	4	↓ MOL2 SDF SMILES Flexibase

37103529

Analogs

37748360
37748361
37748800
37748801

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(2,5-dimethylphenyl)ethanamine (1S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	4.23	10.22	-37.71	2	2	1	30	272.412	4	↓ MOL2 SDF SMILES Flexibase

37103530

Analogs

37748360
37748361
37748800
37748801

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(2,5-dimethylphenyl)ethanamine (1R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.23	10.26	-37.43	2	2	1	30	272.412	4	↓ MOL2 SDF SMILES Flexibase

37103531

Analogs

37748360
37748361
37748800
37748801

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(2,5-dimethylphenyl)ethanamine (1S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	4.23	10.11	-36.96	2	2	1	30	272.412	4	↓ MOL2 SDF SMILES Flexibase

37106026

Analogs

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Popular Name: (1R)-N-[(1S)-1-(3-bromo-4-methoxy-phenyl)ethyl]-1-(2,5-dimethyl-3-furyl)ethanamine (1R)-N-[(1S)-1-(3-bromo-4-methox…

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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)	4.20	8.92	-42.56	2	3	1	39	353.28	5	↓ MOL2 SDF SMILES Flexibase

37106027

Analogs

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Popular Name: (1S)-N-[(1S)-1-(3-bromo-4-methoxy-phenyl)ethyl]-1-(2,5-dimethyl-3-furyl)ethanamine (1S)-N-[(1S)-1-(3-bromo-4-methox…

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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)	4.20	8.99	-43.76	2	3	1	39	353.28	5	↓ MOL2 SDF SMILES Flexibase

37106028

Analogs

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Popular Name: (1R)-N-[(1R)-1-(3-bromo-4-methoxy-phenyl)ethyl]-1-(2,5-dimethyl-3-furyl)ethanamine (1R)-N-[(1R)-1-(3-bromo-4-methox…

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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)	4.20	8.96	-43.44	2	3	1	39	353.28	5	↓ MOL2 SDF SMILES Flexibase

37106029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(3-bromo-4-methoxy-phenyl)ethyl]-1-(2,5-dimethyl-3-furyl)ethanamine (1S)-N-[(1R)-1-(3-bromo-4-methox…

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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)	4.20	8.96	-42.68	2	3	1	39	353.28	5	↓ MOL2 SDF SMILES Flexibase

37107970

Analogs

37748360
37748361
37748800
37748801
49402491

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Popular Name: (1R)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-ethoxyphenyl)ethanamine (1R)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	3.84	9.22	-39.47	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37107971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-ethoxyphenyl)ethanamine (1S)-N-[(1S)-1-(2,5-dimethyl-3-f…

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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)	3.84	9.25	-39.96	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37107972

Analogs

37748360
37748361
37748800
37748801
49402491

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-ethoxyphenyl)ethanamine (1R)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	3.84	9.23	-39.85	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

37107973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(2,5-dimethyl-3-furyl)ethyl]-1-(4-ethoxyphenyl)ethanamine (1S)-N-[(1R)-1-(2,5-dimethyl-3-f…

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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)	3.84	9.17	-39.35	2	3	1	39	288.411	6	↓ MOL2 SDF SMILES Flexibase

57998174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-(3-furylmethyl)methanamine 1-(2-chlorophenyl)-N-(3-furylmet…

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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)	2.47	6.67	-38.14	2	2	1	30	222.695	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	5.3	-4.42	1	2	0	25	221.687	4	↓ MOL2 SDF SMILES Flexibase

57998177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-furylmethylamino)methyl]-N,N-dimethyl-aniline 4-[(3-furylmethylamino)methyl]-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)	1.94	6.65	-40.94	2	3	1	33	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.29	-5.07	1	3	0	28	230.311	5	↓ MOL2 SDF SMILES Flexibase

57998178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-N-(3-furylmethyl)methanamine 1-(4-bromophenyl)-N-(3-furylmeth…

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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)	2.65	6.85	-46.25	2	2	1	30	267.146	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.49	-4.11	1	2	0	25	266.138	4	↓ MOL2 SDF SMILES Flexibase

57998180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(3-furylmethyl)methanamine 1-(4-chlorophenyl)-N-(3-furylmet…

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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)	2.52	6.74	-46.05	2	2	1	30	222.695	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.39	-4.17	1	2	0	25	221.687	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16567
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 = 16567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16567&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": "16567"        

    });
</script>

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