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)	0.57	3.94	-94.8	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.69	-39.06	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62841765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-methyl-4-piperidyl)-N-[[(2R…

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)	0.57	3.95	-93.41	4	3	2	42	214.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.8	-37.3	3	3	1	38	213.345	4	↓ MOL2 SDF SMILES Flexibase

62841800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(4-methyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-(4-methyl-4-piperidyl…

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)	1.17	5.53	-91.02	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.94	-37.78	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase

62841801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(4-methyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-(4-methyl-4-piperidyl…

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)	1.17	5.88	-90.9	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.27	-37.45	2	3	1	29	227.372	4	↓ MOL2 SDF SMILES Flexibase

62841805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methyl-4-piperidyl)methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-methyl-4-piperidyl)methyl]…

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)	1.54	6.33	-91.23	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.75	-38.19	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

62841806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methyl-4-piperidyl)methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-methyl-4-piperidyl)methyl]…

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)	1.54	6.63	-93.63	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	4.69	-37.92	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

62850796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-ethyl-4-piperidyl)-N-[[(2S)…

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)	0.91	4.4	-100.98	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.17	-36.5	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62850797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-ethyl-4-piperidyl)-N-[[(2R)…

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)	0.91	4.41	-103.63	4	3	2	42	228.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.26	-38.1	3	3	1	38	227.372	5	↓ MOL2 SDF SMILES Flexibase

62850798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-propyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-propyl-4-piperidyl)-N-[[(2S…

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)	1.47	5.17	-102.56	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	3.93	-36.77	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62850799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-propyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-propyl-4-piperidyl)-N-[[(2R…

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)	1.47	5.18	-105.17	4	3	2	42	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.03	-38.34	3	3	1	38	241.399	6	↓ MOL2 SDF SMILES Flexibase

62850865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethyl-4-piperidyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-ethyl-4-piperidyl)-N-methyl…

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)	1.50	6.33	-100.65	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.8	-39.25	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

62850866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-ethyl-4-piperidyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine 1-(4-ethyl-4-piperidyl)-N-methyl…

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)	1.50	6.35	-91.78	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	6.51	-37.01	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase

62850867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(4-propyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-(4-propyl-4-piperidyl…

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)	2.06	6.82	-98.97	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.19	-39.47	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

62850868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(4-propyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine N-methyl-1-(4-propyl-4-piperidyl…

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)	2.06	7.12	-102.61	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	5.38	-38.31	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

62850875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethyl-4-piperidyl)methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-ethyl-4-piperidyl)methyl]-…

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)	1.88	6.68	-99.18	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.98	-38.63	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

62850876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-ethyl-4-piperidyl)methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-ethyl-4-piperidyl)methyl]-…

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)	1.88	6.75	-102.21	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.24	-40.39	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase

62850877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-propyl-4-piperidyl)methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-propyl-4-piperidyl)methyl]…

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)	2.44	7.53	-91.53	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.62	-38.4	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase

62850878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-propyl-4-piperidyl)methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(4-propyl-4-piperidyl)methyl]…

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)	2.44	7.37	-97.12	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.61	-40.59	2	3	1	29	269.453	7	↓ MOL2 SDF SMILES Flexibase

37210342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-propyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-propyl-4-piperidyl)-N-…

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)	2.48	7.56	-91.26	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

37210343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-propyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-propyl-4-piperidyl)-N-…

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)	2.48	7.55	-92.82	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

37210344

Analogs

70515155
70515156

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-propyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-propyl-4-piperidyl)-N-…

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)	2.48	7.58	-92.9	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

37210345

Analogs

70515155
70515156

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-propyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-propyl-4-piperidyl)-N-…

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)	2.48	7.48	-91.79	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

37210346

Analogs

70515155
70515156

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

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)	1.98	6.82	-89.84	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37210347

Analogs

70515155
70515156

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

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)	1.98	6.72	-90.31	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37210348

Analogs

70515155
70515156

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

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)	1.98	6.84	-91.46	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37210349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

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)	1.98	6.74	-90.29	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37210350

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

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)	1.61	6.17	-91.18	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

37210351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

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)	1.61	6.17	-89.66	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

37210352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

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)	1.61	6.1	-90.17	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

37210353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

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)	1.61	6.07	-90.05	3	3	2	30	228.38	4	↓ MOL2 SDF SMILES Flexibase

37221771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-propyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-propyl-4-piperidyl)-N-…

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)	2.81	8.04	-95.26	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

37221772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-propyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-propyl-4-piperidyl)-N-…

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)	2.81	8.29	-92.57	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

37221773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-propyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-propyl-4-piperidyl)-N-…

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)	2.81	8	-90.16	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

37221774

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-propyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-propyl-4-piperidyl)-N-…

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)	2.81	8	-90.62	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

37221775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

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)	2.31	7.29	-93.76	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

37221776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

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)	2.31	7.43	-92.16	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

37221777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-ethyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-ethyl-4-piperidyl)-N-[…

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)	2.31	7.26	-88.71	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

37221778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-ethyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-ethyl-4-piperidyl)-N-[…

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)	2.31	7.25	-89.19	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

37221779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

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)	1.94	6.77	-91.94	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

37221780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

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)	1.94	6.62	-93.47	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

37221781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1S)-1-(1-methyl-4-piperidyl)-N-…

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)	1.94	6.68	-87.92	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

37221782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methyl-4-piperidyl)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine (1R)-1-(1-methyl-4-piperidyl)-N-…

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)	1.94	6.6	-88.55	3	3	2	30	242.407	4	↓ MOL2 SDF SMILES Flexibase

42466479

Analogs

42471333
42471336
53658933
53658937
53659337

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-piperidylmethyl)-1-[(2S)-tetrahydrofuran-2-yl]methanamine N-methyl-N-(4-piperidylmethyl)-1…

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)	0.92	5.81	-92.2	3	3	2	30	214.353	4	↓ MOL2 SDF SMILES Flexibase

42466481

Analogs

42471333
42471336
53658933
53658937
53659337

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-piperidylmethyl)-1-[(2R)-tetrahydrofuran-2-yl]methanamine N-methyl-N-(4-piperidylmethyl)-1…

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)	0.92	5.45	-90.34	3	3	2	30	214.353	4	↓ MOL2 SDF SMILES Flexibase

42471333

Analogs

42471336
44518368
44518369
44518719
44518720

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-piperidylmethyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-(4-piperidylmethyl)-N-[[(2S)-t…

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)	1.30	6.14	-90.51	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

42471336

Analogs

44518368
44518369
44518719
44518720
53658933

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-piperidylmethyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-(4-piperidylmethyl)-N-[[(2R)-t…

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)	1.30	6.26	-92.83	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28723
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 = 28723 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28723&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": "28723"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations