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ZINC Item

Suppliers, Protomers, & Similar Substances

35017936

Analogs

35017937
37859842
37859843
37859844
37859845

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethylphenyl)methyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(3,4-dimethylphenyl)methyl]-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)	2.95	7.72	-42.44	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

35017937

Analogs

37859842
37859843
37859844
37859845
35017936

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethylphenyl)methyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(3,4-dimethylphenyl)methyl]-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)	2.95	7.64	-42.6	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

35017938

Analogs

35017939
37998024
37998025
37998276
37998277

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-bromo-4-methoxy-phenyl)methyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(3-bromo-4-methoxy-phenyl)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)	2.92	6.46	-48.88	2	4	1	44	359.284	9	↓ MOL2 SDF SMILES Flexibase

35017939

Analogs

37998024
37998025
35017938

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-bromo-4-methoxy-phenyl)methyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(3-bromo-4-methoxy-phenyl)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)	2.92	6.38	-48.76	2	4	1	44	359.284	9	↓ MOL2 SDF SMILES Flexibase

35017948

Analogs

35017949
42298856
42298861
48580746
48580749

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S)-tetrahydrofuran-2-yl]methoxy]-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine 3-[[(2S)-tetrahydrofuran-2-yl]me…

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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)	3.33	8.26	-42.41	2	3	1	35	292.443	8	↓ MOL2 SDF SMILES Flexibase

35017949

Analogs

35017948

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R)-tetrahydrofuran-2-yl]methoxy]-N-[(2,4,5-trimethylphenyl)methyl]propan-1-amine 3-[[(2R)-tetrahydrofuran-2-yl]me…

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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)	3.33	8.19	-42.55	2	3	1	35	292.443	8	↓ MOL2 SDF SMILES Flexibase

35628893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R)-1-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]phenol 4-methyl-2-[(1R)-1-[3-[[(2S)-tet…

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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)	3.05	5.06	-41.4	3	4	1	55	294.415	8	↓ MOL2 SDF SMILES Flexibase

35628894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1S)-1-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]phenol 4-methyl-2-[(1S)-1-[3-[[(2S)-tet…

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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)	3.05	5.08	-42.59	3	4	1	55	294.415	8	↓ MOL2 SDF SMILES Flexibase

35628895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R)-1-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]phenol 4-methyl-2-[(1R)-1-[3-[[(2R)-tet…

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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)	3.05	4.98	-41.37	3	4	1	55	294.415	8	↓ MOL2 SDF SMILES Flexibase

35628896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1S)-1-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]phenol 4-methyl-2-[(1S)-1-[3-[[(2R)-tet…

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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)	3.05	5	-42.69	3	4	1	55	294.415	8	↓ MOL2 SDF SMILES Flexibase

19998552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-1-(4-chlorophenyl)-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)	2.96	8.34	-46.88	2	3	1	35	312.861	9	↓ MOL2 SDF SMILES Flexibase

19998554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-1-(4-chlorophenyl)-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)	2.96	8.35	-46.82	2	3	1	35	312.861	9	↓ MOL2 SDF SMILES Flexibase

19998556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-1-(4-chlorophenyl)-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)	2.96	8.27	-46.74	2	3	1	35	312.861	9	↓ MOL2 SDF SMILES Flexibase

19998558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-1-(4-chlorophenyl)-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)	2.96	8.28	-47.05	2	3	1	35	312.861	9	↓ MOL2 SDF SMILES Flexibase

63002649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-2-ol (2S)-1-[[(1S)-2-hydroxy-1-phenyl…

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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)	0.76	1.13	-43.06	4	5	1	76	296.387	9	↓ MOL2 SDF SMILES Flexibase

63002650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-2-ol (2S)-1-[[(1R)-2-hydroxy-1-phenyl…

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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)	0.76	1.13	-43.15	4	5	1	76	296.387	9	↓ MOL2 SDF SMILES Flexibase

63002651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-2-ol (2R)-1-[[(1S)-2-hydroxy-1-phenyl…

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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)	0.76	1.1	-43.28	4	5	1	76	296.387	9	↓ MOL2 SDF SMILES Flexibase

63002652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-2-ol (2R)-1-[[(1R)-2-hydroxy-1-phenyl…

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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)	0.76	1.1	-43.38	4	5	1	76	296.387	9	↓ MOL2 SDF SMILES Flexibase

48795300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propylamino]methyl]phenol 2-bromo-6-[[3-[[(2S)-tetrahydrof…

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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	4.38	-44.57	3	4	1	55	345.257	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.22	-35.18	2	4	0	58	344.249	8	↓ MOL2 SDF SMILES Flexibase

48795302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propylamino]methyl]phenol 2-bromo-6-[[3-[[(2R)-tetrahydrof…

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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	4.3	-44.98	3	4	1	55	345.257	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.14	-34.34	2	4	0	58	344.249	8	↓ MOL2 SDF SMILES Flexibase

37233258

Analogs

37863365
37863366
37863387
37863388
37863395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,5-difluorophenyl)methyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(2,5-difluorophenyl)methyl]-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)	2.38	6.6	-43.03	2	3	1	35	286.342	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.23	-6.36	1	3	0	30	285.334	8	↓ MOL2 SDF SMILES Flexibase

37233260

Analogs

37863365
37863366
37996941
37996942
43388556

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,5-difluorophenyl)methyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(2,5-difluorophenyl)methyl]-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)	2.38	6.52	-43.37	2	3	1	35	286.342	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	5.15	-6.37	1	3	0	30	285.334	8	↓ MOL2 SDF SMILES Flexibase

37233827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-iodophenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(4-iodophenyl)ethyl]-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)	3.77	8.22	-45.04	2	3	1	35	390.285	8	↓ MOL2 SDF SMILES Flexibase

37233829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-iodophenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(4-iodophenyl)ethyl]-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)	3.77	8.23	-45.07	2	3	1	35	390.285	8	↓ MOL2 SDF SMILES Flexibase

37233832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-iodophenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(4-iodophenyl)ethyl]-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)	3.77	8.15	-45.16	2	3	1	35	390.285	8	↓ MOL2 SDF SMILES Flexibase

37233834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-iodophenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(4-iodophenyl)ethyl]-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)	3.77	8.15	-45.14	2	3	1	35	390.285	8	↓ MOL2 SDF SMILES Flexibase

37233877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(m-tolyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(m-tolyl)ethyl]-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)	3.11	7.79	-40.77	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

37233879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(m-tolyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(m-tolyl)ethyl]-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)	3.11	7.78	-40.7	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

37233882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(m-tolyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(m-tolyl)ethyl]-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)	3.11	7.71	-40.81	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

37233884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(m-tolyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(m-tolyl)ethyl]-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)	3.11	7.7	-40.92	2	3	1	35	278.416	8	↓ MOL2 SDF SMILES Flexibase

37233886

Analogs

37984625
37984626
37984627
37984628
37984653

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-1-(3-bromophenyl)-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)	3.07	8.47	-42.39	2	3	1	35	357.312	9	↓ MOL2 SDF SMILES Flexibase

37233889

Analogs

37984625
37984626
37984627
37984628
37984657

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-1-(3-bromophenyl)-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)	3.07	8.47	-42.51	2	3	1	35	357.312	9	↓ MOL2 SDF SMILES Flexibase

37233891

Analogs

37984625
37984626
37984627
37984628
37984653

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-1-(3-bromophenyl)-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)	3.07	8.39	-42.68	2	3	1	35	357.312	9	↓ MOL2 SDF SMILES Flexibase

37233894

Analogs

37984625
37984626
37984627
37984628
37984653

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-1-(3-bromophenyl)-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)	3.07	8.39	-42.51	2	3	1	35	357.312	9	↓ MOL2 SDF SMILES Flexibase

37233896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chloro-4-fluoro-phenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(2-chloro-4-fluoro-phe…

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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	7.65	-45.4	2	3	1	35	316.824	8	↓ MOL2 SDF SMILES Flexibase

37233899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chloro-4-fluoro-phenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(2-chloro-4-fluoro-phe…

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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	7.65	-45.27	2	3	1	35	316.824	8	↓ MOL2 SDF SMILES Flexibase

37233901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chloro-4-fluoro-phenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(2-chloro-4-fluoro-phe…

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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	7.57	-45.6	2	3	1	35	316.824	8	↓ MOL2 SDF SMILES Flexibase

37233904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-chloro-4-fluoro-phenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(2-chloro-4-fluoro-phe…

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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	7.57	-45.21	2	3	1	35	316.824	8	↓ MOL2 SDF SMILES Flexibase

37233911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-4-fluoro-phenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(3-bromo-4-fluoro-phen…

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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	7.79	-49.47	2	3	1	35	361.275	8	↓ MOL2 SDF SMILES Flexibase

37233913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-4-fluoro-phenyl)ethyl]-3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(3-bromo-4-fluoro-phen…

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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	7.78	-49.52	2	3	1	35	361.275	8	↓ MOL2 SDF SMILES Flexibase

37233916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-4-fluoro-phenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1S)-1-(3-bromo-4-fluoro-phen…

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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	7.71	-49.73	2	3	1	35	361.275	8	↓ MOL2 SDF SMILES Flexibase

37233919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-4-fluoro-phenyl)ethyl]-3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propan-1-amine N-[(1R)-1-(3-bromo-4-fluoro-phen…

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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	7.7	-49.57	2	3	1	35	361.275	8	↓ MOL2 SDF SMILES Flexibase

37233926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-phenyl-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-2-methyl-1-phenyl-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)	3.43	8.32	-38.96	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

37233928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-phenyl-N-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-2-methyl-1-phenyl-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)	3.43	8.31	-39.19	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

37233931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-phenyl-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1S)-2-methyl-1-phenyl-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)	3.43	8.24	-39.39	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

37233933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-phenyl-N-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propyl]propan-1-amine (1R)-2-methyl-1-phenyl-N-[3-[[(2…

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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)	3.43	8.23	-39.07	2	3	1	35	292.443	9	↓ MOL2 SDF SMILES Flexibase

37233945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]benzonitrile 3-[(1S)-1-[3-[[(2S)-tetrahydrofu…

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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)	2.42	7.51	-50.76	2	4	1	59	289.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.4	-8.11	1	4	0	54	288.391	8	↓ MOL2 SDF SMILES Flexibase

37233947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[3-[[(2S)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]benzonitrile 3-[(1R)-1-[3-[[(2S)-tetrahydrofu…

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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)	2.42	7.5	-50.91	2	4	1	59	289.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.4	-8.71	1	4	0	54	288.391	8	↓ MOL2 SDF SMILES Flexibase

37233949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]benzonitrile 3-[(1S)-1-[3-[[(2R)-tetrahydrofu…

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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)	2.42	7.43	-51.03	2	4	1	59	289.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.32	-8.09	1	4	0	54	288.391	8	↓ MOL2 SDF SMILES Flexibase

37233952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-[3-[[(2R)-tetrahydrofuran-2-yl]methoxy]propylamino]ethyl]benzonitrile 3-[(1R)-1-[3-[[(2R)-tetrahydrofu…

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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)	2.42	7.43	-50.85	2	4	1	59	289.399	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.32	-8.51	1	4	0	54	288.391	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15190
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 = 15190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15190&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": "15190"        

    });
</script>

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