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)	2.26	5.82	-15.81	1	6	0	56	356.47	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	6.56	-42.26	2	6	0	57	357.478	7	↓ MOL2 SDF SMILES Flexibase

53309932

Analogs

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Popular Name: N-allyl-2-[4-[(E)-3-(4-isopropylphenyl)prop-2-enoyl]piperazin-1-yl]acetamide N-allyl-2-[4-[(E)-3-(4-isopropyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.67	7.31	-14.45	1	5	0	53	355.482	7	↓ MOL2 SDF SMILES Flexibase

53309941

Analogs

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Popular Name: N-allyl-2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperazin-1-yl]acetamide N-allyl-2-[4-[(E)-3-(2-bromophen…

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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)	2.74	5.9	-13.74	1	5	0	53	392.297	6	↓ MOL2 SDF SMILES Flexibase

53309947

Analogs

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Popular Name: N-allyl-2-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]acetamide N-allyl-2-[4-[(E)-3-(2,6-dichlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	6.31	-14.48	1	5	0	53	382.291	6	↓ MOL2 SDF SMILES Flexibase

20900220

Analogs

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Popular Name: ethyl ethyl

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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)	2.55	7.25	-19.1	0	7	0	68	384.379	7	↓ MOL2 SDF SMILES Flexibase

12404096

Analogs

39882196
39882198
39882199
39882215
5175650

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Popular Name:

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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)	0.81	5.44	-21.25	1	7	0	71	347.415	5	↓ MOL2 SDF SMILES Flexibase

13011560

Analogs

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Popular Name: 2-methyl-1-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]propan-1-one 2-methyl-1-[4-[(E)-3-[4-(trifluo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	7.8	-15.07	0	5	0	50	370.371	5	↓ MOL2 SDF SMILES Flexibase

13013221

Analogs

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Popular Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one (E)-1-(4-acetylpiperazin-1-yl)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	8.18	-19.18	0	4	0	41	360.763	3	↓ MOL2 SDF SMILES Flexibase

57984440

Analogs

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Popular Name: (E)-1-(4-acetylpiperazin-1-yl)-3-[2-(difluoromethoxy)-3-methoxy-phenyl]prop-2-en-1-one (E)-1-(4-acetylpiperazin-1-yl)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.47	6.44	-22.8	0	6	0	59	354.353	5	↓ MOL2 SDF SMILES Flexibase

57984447

Analogs

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Popular Name: (E)-1-(4-acetylpiperazin-1-yl)-3-(3-fluoro-4-methoxy-phenyl)prop-2-en-1-one (E)-1-(4-acetylpiperazin-1-yl)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	6.21	-20.71	0	5	0	50	306.337	3	↓ MOL2 SDF SMILES Flexibase

58344670

Analogs

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Popular Name: N-ethyl-2-[4-[(Z)-3-(4-fluorophenyl)but-2-enoyl]piperazin-1-yl]acetamide N-ethyl-2-[4-[(Z)-3-(4-fluorophe…

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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)	1.93	5.59	-12.33	1	5	0	53	333.407	5	↓ MOL2 SDF SMILES Flexibase

59014310

Analogs

12562626

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Popular Name: (E)-1-(4-ethylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (E)-1-(4-ethylpiperazin-1-yl)-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	5.37	-12.5	0	6	0	51	334.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	7.6	-50.91	1	6	1	52	335.424	6	↓ MOL2 SDF SMILES Flexibase

59014418

Analogs

12562626

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Popular Name: 1-Methyl-4-(3,4,5-trimethoxycinnamoyl)piperazine; 1-Metil-4-(3,4,5-trimetossicinnamoil)piperazina [Italian]; BRN 0835945; LG 50,057; LS-113018; Piperazine, 1-methyl-4-(3,4,5-trimethoxycinnamoyl)- 1-Methyl-4-(3,4,5-trimethoxycinn…

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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	4.59	-12.8	0	6	0	51	320.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	6.94	-52.55	1	6	1	52	321.397	5	↓ MOL2 SDF SMILES Flexibase

61468560

Analogs

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Popular Name: (E)-3-(2-methoxy-5-methyl-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(2-methoxy-5-methyl-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	5.44	-11.04	0	4	0	33	274.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.8	-47.52	1	4	1	34	275.372	3	↓ MOL2 SDF SMILES Flexibase

61468751

Analogs

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Popular Name: (E)-3-(3-fluoro-4-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-fluoro-4-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	4.81	-12.18	0	4	0	33	278.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	7.16	-51.51	1	4	1	34	279.335	3	↓ MOL2 SDF SMILES Flexibase

68883238

Analogs

23379220

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Popular Name: (E)-1-(4-acetylpiperazin-1-yl)-3-(p-tolyl)prop-2-en-1-one (E)-1-(4-acetylpiperazin-1-yl)-3…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	7.46	-12.41	0	4	0	41	272.348	2	↓ MOL2 SDF SMILES Flexibase

14250127

Analogs

6431718

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Popular Name: 2-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]-N-methyl-acetamide 2-[4-[(E)-3-(3-bromophenyl)prop-…

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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)	2.30	4.62	-13.04	1	5	0	53	366.259	4	↓ MOL2 SDF SMILES Flexibase

52527515

Analogs

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Popular Name: 2-[4-[(E)-3-(3-chloro-4-methyl-phenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(3-chloro-4-methyl-p…

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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)	2.82	5.77	-14.65	1	6	0	62	393.915	8	↓ MOL2 SDF SMILES Flexibase

52527529

Analogs

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Popular Name: 2-[4-[(E)-3-(3-fluoro-4-methoxy-phenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(3-fluoro-4-methoxy-…

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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	4.05	-16.47	1	7	0	71	393.459	9	↓ MOL2 SDF SMILES Flexibase

52537331

Analogs

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Popular Name: (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-methylpiperazino)-2-propen-1-one (E)-3-(4,5-dimethoxy-2-nitrophen…

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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)	1.26	5.27	-16.69	0	8	0	88	335.36	5	↓ MOL2 SDF SMILES Flexibase

52567239

Analogs

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Popular Name: 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(4-methoxyphenyl)pro…

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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)	1.82	3.98	-14.12	1	7	0	71	375.469	9	↓ MOL2 SDF SMILES Flexibase

52567247

Analogs

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Popular Name: 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(4-chlorophenyl)prop…

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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)	2.45	5.18	-12.79	1	6	0	62	379.888	8	↓ MOL2 SDF SMILES Flexibase

52567274

Analogs

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Popular Name: 2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(3-fluorophenyl)prop…

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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)	1.91	4.74	-14.06	1	6	0	62	363.433	8	↓ MOL2 SDF SMILES Flexibase

52567275

Analogs

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Popular Name: 2-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(2-chlorophenyl)prop…

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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)	2.22	5.09	-14.83	1	6	0	62	379.888	8	↓ MOL2 SDF SMILES Flexibase

52567276

Analogs

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Popular Name: 2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(3-chlorophenyl)prop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	5.19	-13.44	1	6	0	62	379.888	8	↓ MOL2 SDF SMILES Flexibase

52567328

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[4-[(E)-3-(m-tolyl)prop-2-enoyl]piperazin-1-yl]acetamide N-(3-methoxypropyl)-2-[4-[(E)-3-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	5.33	-15.67	1	6	0	62	359.47	8	↓ MOL2 SDF SMILES Flexibase

52567379

Analogs

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Popular Name: 2-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(3-methoxyphenyl)pro…

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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)	1.80	3.96	-17.98	1	7	0	71	375.469	9	↓ MOL2 SDF SMILES Flexibase

52567417

Analogs

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Popular Name: 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(2-fluorophenyl)prop…

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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	4.71	-19.13	1	6	0	62	363.433	8	↓ MOL2 SDF SMILES Flexibase

52567424

Analogs

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Popular Name: 2-[4-[(E)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-[(E)-3-(2-methoxy-5-methyl-…

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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)	2.02	4.69	-18.44	1	7	0	71	389.496	9	↓ MOL2 SDF SMILES Flexibase

62667335

Analogs

8432577

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Popular Name: (E)-1-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (E)-1-[(2R,5R)-2,5-dimethylpiper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.3	-47.72	2	4	1	46	275.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.03	-9.39	1	4	0	42	274.364	3	↓ MOL2 SDF SMILES Flexibase

62667336

Analogs

8432577

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Popular Name: (E)-1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (E)-1-[(2S,5R)-2,5-dimethylpiper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.09	-48.07	2	4	1	46	275.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.85	-8.23	1	4	0	42	274.364	3	↓ MOL2 SDF SMILES Flexibase

62667338

Analogs

8432577

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Popular Name: (E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (E)-1-[(2R,5S)-2,5-dimethylpiper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.12	-47.53	2	4	1	46	275.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	4.88	-8.05	1	4	0	42	274.364	3	↓ MOL2 SDF SMILES Flexibase

62667341

Analogs

8432577

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Popular Name: (E)-1-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (E)-1-[(2S,5S)-2,5-dimethylpiper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	6.29	-48.05	2	4	1	46	275.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.14	-9.09	1	4	0	42	274.364	3	↓ MOL2 SDF SMILES Flexibase

69131481

Analogs

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Popular Name: (E)-3-(3-chloro-5-ethoxy-4-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-chloro-5-ethoxy-4-metho…

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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)	2.73	6.2	-9.71	0	5	0	42	338.835	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.56	-47.72	1	5	1	43	339.843	5	↓ MOL2 SDF SMILES Flexibase

69131506

Analogs

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Popular Name: methyl methyl

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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)	2.08	6.06	-10.97	0	5	0	50	288.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	8.42	-49.02	1	5	1	51	289.355	4	↓ MOL2 SDF SMILES Flexibase

69131547

Analogs

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Popular Name: (E)-3-(5-bromo-2-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(5-bromo-2-methoxy-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	5.41	-9.52	0	4	0	33	339.233	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.77	-45.46	1	4	1	34	340.241	3	↓ MOL2 SDF SMILES Flexibase

69131548

Analogs

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Popular Name: 3-(2,3-dichlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one 3-(2,3-dichlorophenyl)-1-(4-meth…

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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)	2.99	6.31	-11.69	0	3	0	24	299.201	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	8.65	-50.93	1	3	1	25	300.209	2	↓ MOL2 SDF SMILES Flexibase

69131549

Analogs

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Popular Name: 3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one 3-(5-bromo-2-fluorophenyl)-1-(4-…

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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)	2.63	6.09	-8.76	0	3	0	24	327.197	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.43	-46.28	1	3	1	25	328.205	2	↓ MOL2 SDF SMILES Flexibase

69131558

Analogs

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Popular Name: (E)-3-(3-chloro-4,5-dimethoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-chloro-4,5-dimethoxy-ph…

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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)	2.36	5.3	-9.91	0	5	0	42	324.808	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	7.64	-48.11	1	5	1	43	325.816	4	↓ MOL2 SDF SMILES Flexibase

69131564

Analogs

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Popular Name: (E)-3-(3-ethoxy-4-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-ethoxy-4-methoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.93	5.55	-11.94	0	5	0	42	304.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	7.91	-50.26	1	5	1	43	305.398	5	↓ MOL2 SDF SMILES Flexibase

69131570

Analogs

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Popular Name: (E)-3-(3-chloro-4-ethoxy-5-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-chloro-4-ethoxy-5-metho…

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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)	2.73	6.23	-9.94	0	5	0	42	338.835	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.59	-47.73	1	5	1	43	339.843	5	↓ MOL2 SDF SMILES Flexibase

69131576

Analogs

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Popular Name: (E)-3-(4-isopropoxy-3-methoxy-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(4-isopropoxy-3-methoxy-ph…

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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)	2.29	6.16	-11.78	0	5	0	42	318.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	8.54	-50.45	1	5	1	43	319.425	5	↓ MOL2 SDF SMILES Flexibase

69131605

Analogs

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Popular Name: 3-(2-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one 3-(2-bromophenyl)-1-(4-methylpip…

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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)	2.49	5.93	-10.4	0	3	0	24	309.207	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.27	-48.22	1	3	1	25	310.215	2	↓ MOL2 SDF SMILES Flexibase

69131607

Analogs

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Popular Name: (E)-3-(3-chloro-4-methyl-phenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(3-chloro-4-methyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	6.52	-7.54	0	3	0	24	278.783	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	8.87	-43.64	1	3	1	25	279.791	2	↓ MOL2 SDF SMILES Flexibase

69131624

Analogs

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Popular Name: (E)-3-(2,5-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (E)-3-(2,5-dimethoxyphenyl)-1-(4…

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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)	1.77	4.08	-11.01	0	5	0	42	290.363	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.42	-46.41	1	5	1	43	291.371	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36744
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 = 36744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36744&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": "36744"        

    });
</script>

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