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ZINC Item

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62321464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanecarbaldehyde 1-(6,8-dihydro-5H-imidazo[1,2-a]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	6.97	-30.29	1	4	1	39	248.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	6.5	-13.33	0	4	0	38	247.342	3	↓ MOL2 SDF SMILES Flexibase

62321490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine 1-(6,8-dihydro-5H-imidazo[1,2-a]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	4.52	-96.95	4	4	2	50	236.363	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.05	-43.51	3	4	1	49	235.355	2	↓ MOL2 SDF SMILES Flexibase

62321625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine 4-(6,8-dihydro-5H-imidazo[1,2-a]…

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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)	-0.06	4.46	-80.07	4	4	2	50	236.363	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	3.99	-46.69	3	4	1	49	235.355	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	5.86	-102.17	4	4	2	50	236.363	2	↓ MOL2 SDF SMILES Flexibase

62322101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexyl]-N-methyl-methanamine 1-[1-(6,8-dihydro-5H-imidazo[1,2…

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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)	1.54	6.99	-85.49	3	4	2	39	264.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	6.52	-50.88	2	4	1	38	263.409	4	↓ MOL2 SDF SMILES Flexibase

62322103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexyl]methyl]ethanamine N-[[1-(6,8-dihydro-5H-imidazo[1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	7.85	-84.89	3	4	2	39	278.444	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	7.38	-49.6	2	4	1	38	277.436	5	↓ MOL2 SDF SMILES Flexibase

62322106

Analogs

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Popular Name: N-[[1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexyl]methyl]propan-1-amine N-[[1-(6,8-dihydro-5H-imidazo[1,…

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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)	2.07	8.6	-86.43	3	4	2	39	292.471	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	8.14	-50.66	2	4	1	38	291.463	6	↓ MOL2 SDF SMILES Flexibase

62322109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexyl]methyl]propan-2-amine N-[[1-(6,8-dihydro-5H-imidazo[1,…

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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)	2.21	8.22	-86.56	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	7.74	-47.92	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexyl]methanamine [1-(6,8-dihydro-5H-imidazo[1,2-a…

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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)	0.56	5.1	-90.59	4	4	2	50	250.39	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	4.64	-56.88	3	4	1	49	249.382	3	↓ MOL2 SDF SMILES Flexibase

62322332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	0.42	5.32	-90.09	4	4	2	50	250.39	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.85	-50.59	3	4	1	49	249.382	2	↓ MOL2 SDF SMILES Flexibase

62322335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	0.42	4.88	-91.8	4	4	2	50	250.39	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.41	-55.45	3	4	1	49	249.382	2	↓ MOL2 SDF SMILES Flexibase

62322338

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	0.42	5.12	-92.15	4	4	2	50	250.39	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.66	-54.85	3	4	1	49	249.382	2	↓ MOL2 SDF SMILES Flexibase

62322340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	0.42	4.91	-92.5	4	4	2	50	250.39	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	4.44	-55.04	3	4	1	49	249.382	2	↓ MOL2 SDF SMILES Flexibase

62322343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-dimethyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	7.08	-84.98	3	4	2	39	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.61	-45.02	2	4	1	38	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-dimethyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.59	-86.64	3	4	2	39	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.12	-49.91	2	4	1	38	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-dimethyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.84	-86.76	3	4	2	39	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.37	-49.12	2	4	1	38	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-dimethyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	6.62	-86.93	3	4	2	39	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.33	6.16	-49.17	2	4	1	38	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-4-methyl-cyclohexanamine (1R,2R,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.77	-83.06	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	7.31	-45.8	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-4-methyl-cyclohexanamine (1S,2R,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.58	-87.79	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	7.12	-45.65	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-4-methyl-cyclohexanamine (1R,2R,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.34	-88.18	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	6.88	-45.24	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-ethyl-4-methyl-cyclohexanamine (1S,2R,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.37	-87.81	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	6.9	-45.92	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-N-propyl-cyclohexanamine (1R,2R,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.21	8.53	-84.39	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.07	-46.67	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-N-propyl-cyclohexanamine (1S,2R,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.21	8.35	-89.4	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	7.88	-46.63	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-N-propyl-cyclohexanamine (1R,2R,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.21	8.1	-89.79	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	7.64	-46.15	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-methyl-N-propyl-cyclohexanamine (1S,2R,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.21	8.13	-89.38	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	7.66	-46.79	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.97	-90.68	4	4	2	50	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	5.5	-51.12	3	4	1	49	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.53	-92.12	4	4	2	50	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	5.06	-55.64	3	4	1	49	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.77	-92.48	4	4	2	50	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	5.31	-55.06	3	4	1	49	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.52	-93.32	4	4	2	50	264.417	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	5.06	-55.58	3	4	1	49	263.409	3	↓ MOL2 SDF SMILES Flexibase

62322389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-N-methyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.01	7.74	-85.66	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.27	-45.49	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-N-methyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.01	7.24	-86.97	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.78	-50.03	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-N-methyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.01	7.5	-87.09	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.03	-49.21	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-ethyl-N-methyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.01	7.24	-87.75	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	6.77	-49.76	2	4	1	38	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-diethyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.39	8.57	-84.93	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	8.1	-43.7	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-diethyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.39	8.09	-86.09	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	7.63	-48.75	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-diethyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.39	8.34	-86.16	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	7.88	-47.89	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N,4-diethyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.39	8.08	-86.7	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	7.62	-48.27	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-propyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	6.72	-91.01	4	4	2	50	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	6.26	-51.31	3	4	1	49	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-propyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	6.28	-92.46	4	4	2	50	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.82	-55.71	3	4	1	49	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-propyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	6.53	-92.71	4	4	2	50	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	6.06	-55.15	3	4	1	49	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322422

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-propyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.66	6.29	-93.71	4	4	2	50	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.82	-55.84	3	4	1	49	277.436	4	↓ MOL2 SDF SMILES Flexibase

62322424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-4-propyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.57	8.49	-85.92	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	8.03	-45.65	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-4-propyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.57	8	-87.33	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.53	-50.08	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-4-propyl-cyclohexanamine (1R,2S,4R)-2-(6,8-dihydro-5H-imi…

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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)	2.57	8.25	-87.26	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.79	-49.45	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-N-methyl-4-propyl-cyclohexanamine (1R,2S,4S)-2-(6,8-dihydro-5H-imi…

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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)	2.57	8.01	-88.16	3	4	2	39	292.471	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.55	-49.97	2	4	1	38	291.463	5	↓ MOL2 SDF SMILES Flexibase

62322436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine (1S,2S,4R)-4-tert-butyl-2-(6,8-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	6.72	-92.65	4	4	2	50	292.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.25	-52.2	3	4	1	49	291.463	3	↓ MOL2 SDF SMILES Flexibase

62322438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine (1S,2S,4S)-4-tert-butyl-2-(6,8-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	6.27	-93.38	4	4	2	50	292.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.81	-56.28	3	4	1	49	291.463	3	↓ MOL2 SDF SMILES Flexibase

62322442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine (1R,2S,4R)-4-tert-butyl-2-(6,8-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	6.51	-93.86	4	4	2	50	292.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	6.04	-55.48	3	4	1	49	291.463	3	↓ MOL2 SDF SMILES Flexibase

62322445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cyclohexanamine (1R,2S,4S)-4-tert-butyl-2-(6,8-d…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	6.34	-91.87	4	4	2	50	292.471	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.87	-47.47	3	4	1	49	291.463	3	↓ MOL2 SDF SMILES Flexibase

62322495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-isopropyl-cyclohexanamine (1S,2S,4R)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	6.43	-91.58	4	4	2	50	278.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.97	-51.72	3	4	1	49	277.436	3	↓ MOL2 SDF SMILES Flexibase

62322496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-4-isopropyl-cyclohexanamine (1S,2S,4S)-2-(6,8-dihydro-5H-imi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	6	-92.79	4	4	2	50	278.444	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.54	-55.76	3	4	1	49	277.436	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99029
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 = 99029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99029&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": "99029"        

    });
</script>

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

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