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)	1.11	4.4	-15.19	0	5	0	42	324.343	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.61	-57.53	1	5	1	43	325.351	7	↓ MOL2 SDF SMILES Flexibase

53603270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-tetrahydrofuran-2-yl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone [(2S)-tetrahydrofuran-2-yl]-[4-[…

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)	1.11	4.39	-15.21	0	5	0	42	324.343	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	6.59	-56.69	1	5	1	43	325.351	7	↓ MOL2 SDF SMILES Flexibase

62568044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-methylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(3R)-3-methylpiperazin-1-yl]-[(…

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)	0.01	3.15	-52.19	2	4	1	46	199.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	1.91	-11.3	1	4	0	42	198.266	1	↓ MOL2 SDF SMILES Flexibase

62568045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-methylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(3S)-3-methylpiperazin-1-yl]-[(…

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)	0.01	3.15	-51.36	2	4	1	46	199.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	1.91	-11.59	1	4	0	42	198.266	1	↓ MOL2 SDF SMILES Flexibase

62568047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-methylpiperazin-1-yl]-[(2R)-tetrahydrofuran-2-yl]methanone [(3R)-3-methylpiperazin-1-yl]-[(…

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)	0.01	3.13	-52.08	2	4	1	46	199.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	1.89	-11.52	1	4	0	42	198.266	1	↓ MOL2 SDF SMILES Flexibase

62568049

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-methylpiperazin-1-yl]-[(2R)-tetrahydrofuran-2-yl]methanone [(3S)-3-methylpiperazin-1-yl]-[(…

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)	0.01	3.14	-50.53	2	4	1	46	199.274	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	1.9	-11.4	1	4	0	42	198.266	1	↓ MOL2 SDF SMILES Flexibase

62570546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-2,5-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2R,5R)-2,5-dimethylpiperazin-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)	0.34	3.92	-49.99	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.64	-11.35	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

62570548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-2,5-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2S,5R)-2,5-dimethylpiperazin-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)	0.34	3.56	-50.08	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.31	-10.05	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

62570550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-2,5-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2R,5S)-2,5-dimethylpiperazin-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)	0.34	3.57	-50.31	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.33	-9.72	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

62570552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-2,5-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2S,5S)-2,5-dimethylpiperazin-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)	0.34	3.92	-50.83	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.76	-11	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

62570567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2-dimethylpiperazin-1-yl)-[(2S)-tetrahydrofuran-2-yl]methanone (2,2-dimethylpiperazin-1-yl)-[(2…

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)	0.14	3.59	-53.78	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.23	-10.56	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

62570569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,2-dimethylpiperazin-1-yl)-[(2R)-tetrahydrofuran-2-yl]methanone (2,2-dimethylpiperazin-1-yl)-[(2…

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)	0.14	3.63	-55.21	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.14	2.27	-10.56	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

54711838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-[(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)	0.60	5.54	-13.62	0	5	0	50	288.775	3	↓ MOL2 SDF SMILES Flexibase

54711839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-[(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)	0.60	5.57	-13.09	0	5	0	50	288.775	3	↓ MOL2 SDF SMILES Flexibase

54711840

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-[(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)	0.60	5.54	-17.28	0	5	0	50	288.775	3	↓ MOL2 SDF SMILES Flexibase

54711841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-[(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)	0.60	5.57	-16.69	0	5	0	50	288.775	3	↓ MOL2 SDF SMILES Flexibase

61294007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-[(2S)-tetrah…

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)	-0.67	4.61	-52.38	2	6	1	66	284.38	5	↓ MOL2 SDF SMILES Flexibase

61294008

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylamino)-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-[(2R)-tetrah…

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)	-0.67	4.61	-60.25	2	6	1	66	284.38	5	↓ MOL2 SDF SMILES Flexibase

61294011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-[(2…

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)	0.22	4.63	-57.1	2	6	1	66	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	4.49	-12.49	1	6	0	62	297.399	4	↓ MOL2 SDF SMILES Flexibase

61294014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylamino)-2-methyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-[(2…

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)	0.22	4.63	-47.46	2	6	1	66	298.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	4.48	-15.5	1	6	0	62	297.399	4	↓ MOL2 SDF SMILES Flexibase

61316859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-[(…

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)	-0.16	3.81	-59.44	2	6	1	66	284.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	3.66	-15.94	1	6	0	62	283.372	3	↓ MOL2 SDF SMILES Flexibase

61316861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-[(…

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)	-0.16	3.81	-49.41	2	6	1	66	284.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	3.69	-13.11	1	6	0	62	283.372	3	↓ MOL2 SDF SMILES Flexibase

61487865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-[(2S)-tetrahyd…

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)	0.85	5.78	-16.76	0	5	0	50	333.226	3	↓ MOL2 SDF SMILES Flexibase

61487866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-[(2S)-tetrahyd…

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)	0.85	5.79	-13.29	0	5	0	50	333.226	3	↓ MOL2 SDF SMILES Flexibase

61487867

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-[(2R)-tetrahyd…

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)	0.85	5.79	-13.53	0	5	0	50	333.226	3	↓ MOL2 SDF SMILES Flexibase

61487868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-[(2R)-tetrahyd…

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)	0.85	5.8	-16.28	0	5	0	50	333.226	3	↓ MOL2 SDF SMILES Flexibase

14253020

Analogs

14253023

Draw Identity 99% 90% 80% 70%

Popular Name: (4-butylsulfonylpiperazin-1-yl)-[(2S)-tetrahydrofuran-2-yl]methanone (4-butylsulfonylpiperazin-1-yl)-…

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)	0.74	3.82	-19.42	0	6	0	67	304.412	5	↓ MOL2 SDF SMILES Flexibase

14253023

Analogs

14253020

Draw Identity 99% 90% 80% 70%

Popular Name: (4-butylsulfonylpiperazin-1-yl)-[(2R)-tetrahydrofuran-2-yl]methanone (4-butylsulfonylpiperazin-1-yl)-…

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)	0.74	3.81	-19.44	0	6	0	67	304.412	5	↓ MOL2 SDF SMILES Flexibase

68912651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2S,6R)-2,6-dimethylpiperazin-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)	-0.01	3.19	-53.49	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	1.87	-10.64	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

68912659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2S,6S)-2,6-dimethylpiperazin-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)	-0.01	3.66	-52.14	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	2.23	-10.08	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

68912663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-[(2S)-tetrahydrofuran-2-yl]methanone [(2R,6R)-2,6-dimethylpiperazin-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)	-0.01	3.67	-53.07	2	4	1	46	213.301	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	2.34	-9.87	1	4	0	42	212.293	1	↓ MOL2 SDF SMILES Flexibase

69218765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(tert-butylcarbamoyl)-2-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(tert-butylcarbamoyl)-2-[4-[(2…

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)	0.37	2.95	-27.92	2	8	0	91	340.424	4	↓ MOL2 SDF SMILES Flexibase

69218768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(tert-butylcarbamoyl)-2-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(tert-butylcarbamoyl)-2-[4-[(2…

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)	0.37	2.94	-22.97	2	8	0	91	340.424	4	↓ MOL2 SDF SMILES Flexibase

69218781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(allylcarbamoyl)-2-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(allylcarbamoyl)-2-[4-[(2S)-te…

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)	-0.17	2.45	-28.36	2	8	0	91	324.381	5	↓ MOL2 SDF SMILES Flexibase

69218784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(allylcarbamoyl)-2-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(allylcarbamoyl)-2-[4-[(2R)-te…

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)	-0.17	2.44	-23.5	2	8	0	91	324.381	5	↓ MOL2 SDF SMILES Flexibase

66927168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-methylsulfanyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2R)-2-methyl-3-methylsulfanyl-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)	0.52	6.15	-13.38	0	5	0	50	300.424	4	↓ MOL2 SDF SMILES Flexibase

66927169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-methylsulfanyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2S)-2-methyl-3-methylsulfanyl-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)	0.52	6.17	-13.31	0	5	0	50	300.424	4	↓ MOL2 SDF SMILES Flexibase

66927170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-methylsulfanyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2R)-2-methyl-3-methylsulfanyl-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)	0.52	6.15	-16.82	0	5	0	50	300.424	4	↓ MOL2 SDF SMILES Flexibase

66927171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-methylsulfanyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]propan-1-one (2S)-2-methyl-3-methylsulfanyl-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)	0.52	6.16	-16.85	0	5	0	50	300.424	4	↓ MOL2 SDF SMILES Flexibase

65539927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopropylpiperazin-1-yl)-[(2R)-tetrahydrofuran-2-yl]methanone (4-isopropylpiperazin-1-yl)-[(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)	0.60	3.71	-11.03	0	4	0	33	226.32	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	5.85	-45.7	1	4	1	34	227.328	2	↓ MOL2 SDF SMILES Flexibase

65541150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyanomethyl)-2-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(cyanomethyl)-2-[4-[(2R)-tetra…

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)	-0.68	1.51	-20.1	1	7	0	86	280.328	4	↓ MOL2 SDF SMILES Flexibase

65541153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyanomethyl)-2-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]acetamide N-(cyanomethyl)-2-[4-[(2S)-tetra…

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)	-0.68	1.48	-19.97	1	7	0	86	280.328	4	↓ MOL2 SDF SMILES Flexibase

69968971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.59	6.38	-13.36	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

69968972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.59	6.24	-14.3	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

69968977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.59	6.35	-14.44	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

69968982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	1.59	6.71	-15.45	0	6	0	59	312.41	7	↓ MOL2 SDF SMILES Flexibase

70087420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-4-methyl-1-[4-[(2S)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]pentan-1-one 4-amino-4-methyl-1-[4-[(2S)-tetr…

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)	0.01	3.66	-52.32	3	6	1	77	298.407	4	↓ MOL2 SDF SMILES Flexibase

70087421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-4-methyl-1-[4-[(2R)-tetrahydrofuran-2-carbonyl]piperazin-1-yl]pentan-1-one 4-amino-4-methyl-1-[4-[(2R)-tetr…

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)	0.01	3.66	-58.57	3	6	1	77	298.407	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27409
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 = 27409 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27409&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": "27409"        

    });
</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