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ZINC Item

Suppliers, Protomers, & Similar Substances

70330525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]amino]-2-fluoro-phenol 4-[[(1S)-1-(2,3-dihydrobenzofura…

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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)	3.65	4.88	-8.28	2	3	0	41	273.307	3	↓ MOL2 SDF SMILES Flexibase

70330528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]amino]-2-fluoro-phenol 4-[[(1R)-1-(2,3-dihydrobenzofura…

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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)	3.65	4.88	-8.27	2	3	0	41	273.307	3	↓ MOL2 SDF SMILES Flexibase

70330805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,2-dimethyl-3H-benzofuran-5-yl)methylamino]-2-fluoro-phenol 4-[(2,2-dimethyl-3H-benzofuran-5…

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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)	3.90	5.54	-7.99	2	3	0	41	287.334	3	↓ MOL2 SDF SMILES Flexibase

70330891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]amino]-2-fluoro-phenol 4-[[(1S)-1-(2,3-dihydrobenzofura…

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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	5.23	-8.3	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase

70330893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]amino]-2-fluoro-phenol 4-[[(1R)-1-(2,3-dihydrobenzofura…

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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	5.87	-8.48	2	3	0	41	287.334	4	↓ MOL2 SDF SMILES Flexibase

37184773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methyl-aniline 5-chloro-N-[(1S)-1-(2,3-dihydrob…

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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	8.98	-5.19	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37184774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methyl-aniline 5-chloro-N-[(1R)-1-(2,3-dihydrob…

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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	8.98	-5.14	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37184786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-2-methyl-aniline 5-chloro-N-[(1S)-1-(2,3-dihydrob…

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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)	5.34	9.34	-5	1	2	0	21	301.817	4	↓ MOL2 SDF SMILES Flexibase

37184787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-2-methyl-aniline 5-chloro-N-[(1R)-1-(2,3-dihydrob…

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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)	5.34	9.99	-5.63	1	2	0	21	301.817	4	↓ MOL2 SDF SMILES Flexibase

37185238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-ethynyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	3.52	8.87	-7.28	1	2	0	21	263.34	3	↓ MOL2 SDF SMILES Flexibase

37185239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-ethynyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	3.52	8.86	-7.21	1	2	0	21	263.34	3	↓ MOL2 SDF SMILES Flexibase

37185251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-ethynyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.02	9.22	-7.21	1	2	0	21	277.367	4	↓ MOL2 SDF SMILES Flexibase

37185252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-ethynyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.02	9.86	-7.31	1	2	0	21	277.367	4	↓ MOL2 SDF SMILES Flexibase

37185426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-methyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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	8.34	-5.18	1	2	0	21	253.345	3	↓ MOL2 SDF SMILES Flexibase

37185427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-methyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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	8.34	-5.16	1	2	0	21	253.345	3	↓ MOL2 SDF SMILES Flexibase

37185439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-methyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.71	8.69	-5.02	1	2	0	21	267.372	4	↓ MOL2 SDF SMILES Flexibase

37185440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-methyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.71	9.34	-5.4	1	2	0	21	267.372	4	↓ MOL2 SDF SMILES Flexibase

37186141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	3.78	7.67	-5.12	1	2	0	21	239.318	3	↓ MOL2 SDF SMILES Flexibase

37186142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	3.78	7.67	-5.06	1	2	0	21	239.318	3	↓ MOL2 SDF SMILES Flexibase

37186154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.28	8.02	-4.96	1	2	0	21	253.345	4	↓ MOL2 SDF SMILES Flexibase

37186155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.28	8.67	-5.26	1	2	0	21	253.345	4	↓ MOL2 SDF SMILES Flexibase

37188200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]aniline 2,5-dichloro-N-[(1S)-1-(2,3-dihy…

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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)	5.06	8.78	-4.7	1	2	0	21	308.208	3	↓ MOL2 SDF SMILES Flexibase

37188201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]aniline 2,5-dichloro-N-[(1R)-1-(2,3-dihy…

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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)	5.06	8.77	-4.66	1	2	0	21	308.208	3	↓ MOL2 SDF SMILES Flexibase

37188213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]aniline 2,5-dichloro-N-[(1S)-1-(2,3-dihy…

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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)	5.57	9.14	-4.46	1	2	0	21	322.235	4	↓ MOL2 SDF SMILES Flexibase

37188214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]aniline 2,5-dichloro-N-[(1R)-1-(2,3-dihy…

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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)	5.57	9.77	-4.61	1	2	0	21	322.235	4	↓ MOL2 SDF SMILES Flexibase

37188386

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-methylsulfanyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.19	8.69	-6.45	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37188387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-3-methylsulfanyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.19	8.69	-6.39	1	2	0	21	285.412	4	↓ MOL2 SDF SMILES Flexibase

37188399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-methylsulfanyl-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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	9.04	-6.37	1	2	0	21	299.439	5	↓ MOL2 SDF SMILES Flexibase

37188400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-3-methylsulfanyl-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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	9.69	-6.39	1	2	0	21	299.439	5	↓ MOL2 SDF SMILES Flexibase

37188564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methyl-aniline 3-chloro-N-[(1S)-1-(2,3-dihydrob…

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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	8.77	-5.25	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37188565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methyl-aniline 3-chloro-N-[(1R)-1-(2,3-dihydrob…

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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	8.77	-5.19	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37188577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-4-methyl-aniline 3-chloro-N-[(1S)-1-(2,3-dihydrob…

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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)	5.34	9.13	-5.48	1	2	0	21	301.817	4	↓ MOL2 SDF SMILES Flexibase

37188578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-4-methyl-aniline 3-chloro-N-[(1R)-1-(2,3-dihydrob…

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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)	5.34	9.78	-5.57	1	2	0	21	301.817	4	↓ MOL2 SDF SMILES Flexibase

37189049

Analogs

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Popular Name: 2-bromo-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methyl-aniline 2-bromo-N-[(1S)-1-(2,3-dihydrobe…

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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)	4.96	9.06	-5.54	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37189050

Analogs

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Popular Name: 2-bromo-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methyl-aniline 2-bromo-N-[(1R)-1-(2,3-dihydrobe…

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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)	4.96	9.06	-5.54	1	2	0	21	332.241	3	↓ MOL2 SDF SMILES Flexibase

37189062

Analogs

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Popular Name: 2-bromo-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-4-methyl-aniline 2-bromo-N-[(1S)-1-(2,3-dihydrobe…

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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)	5.47	9.41	-5.51	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase

37189063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-4-methyl-aniline 2-bromo-N-[(1R)-1-(2,3-dihydrobe…

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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)	5.47	10.06	-5.26	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase

37189257

Analogs

37783326
37783327
37783354

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methoxy-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	3.79	7.09	-6.33	1	3	0	30	269.344	4	↓ MOL2 SDF SMILES Flexibase

37189258

Analogs

37783326
37783327
37783354

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methoxy-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	3.79	7.09	-6.25	1	3	0	30	269.344	4	↓ MOL2 SDF SMILES Flexibase

37189270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-2-methoxy-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.29	7.44	-6.18	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37189271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-2-methoxy-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.29	8.08	-6.13	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37189367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-ethoxy-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.21	7.89	-6.43	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37189368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-ethoxy-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.21	7.89	-6.37	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37195715

Analogs

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Popular Name: 3-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methoxy-aniline 3-chloro-N-[(1S)-1-(2,3-dihydrob…

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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)	4.44	7.53	-7.59	1	3	0	30	303.789	4	↓ MOL2 SDF SMILES Flexibase

37195716

Analogs

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Popular Name: 3-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-4-methoxy-aniline 3-chloro-N-[(1R)-1-(2,3-dihydrob…

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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)	4.44	7.52	-7.52	1	3	0	30	303.789	4	↓ MOL2 SDF SMILES Flexibase

37195924

Analogs

37783326
37783327

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-ethoxy-aniline N-[(1S)-1-(2,3-dihydrobenzofuran…

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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)	4.16	8.02	-6.16	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37195925

Analogs

37783326
37783327

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-ethoxy-aniline N-[(1R)-1-(2,3-dihydrobenzofuran…

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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)	4.16	8.02	-6.08	1	3	0	30	283.371	5	↓ MOL2 SDF SMILES Flexibase

37196722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methyl-aniline 3-chloro-N-[(1S)-1-(2,3-dihydrob…

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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)	4.81	8.9	-5.57	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37196723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1R)-1-(2,3-dihydrobenzofuran-5-yl)ethyl]-2-methyl-aniline 3-chloro-N-[(1R)-1-(2,3-dihydrob…

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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)	4.81	8.9	-5.48	1	2	0	21	287.79	3	↓ MOL2 SDF SMILES Flexibase

37196735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[(1S)-1-(2,3-dihydrobenzofuran-5-yl)propyl]-2-methyl-aniline 3-chloro-N-[(1S)-1-(2,3-dihydrob…

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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)	5.31	9.25	-5.51	1	2	0	21	301.817	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537751
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 = 537751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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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": "537751"        

    });
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