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ZINC Item

Suppliers, Protomers, & Similar Substances

747859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-propionamido-benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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)	3.94	7.93	-19.64	2	7	0	74	438.572	8	↓ MOL2 SDF SMILES Flexibase

747860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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)	4.76	9.17	-18.82	2	7	0	74	466.626	8	↓ MOL2 SDF SMILES Flexibase

747866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-5-(isobutyrylamino)-2-[4-(2-methoxyphenyl)piperazino]benzamide N-isobutyl-5-(isobutyrylamino)-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)	4.18	8.61	-19.06	2	7	0	74	452.599	8	↓ MOL2 SDF SMILES Flexibase

747868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-acetamido-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-acetamido-N-isobutyl-2-[4-(2-m…

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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)	3.10	-3.1	-15.87	2	7	0	73	424.545	7	↓ MOL2 SDF SMILES Flexibase

747874

Analogs

35707231

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,3-dimethylbutanoylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(3,3-dimethylbutanoylamino)-N-…

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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)	5.03	9.8	-18.11	2	7	0	74	480.653	9	↓ MOL2 SDF SMILES Flexibase

747897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylcarbamoylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(dimethylcarbamoylamino)-N-iso…

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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	7.93	-20.12	2	8	0	77	453.587	7	↓ MOL2 SDF SMILES Flexibase

747898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isobutyl-5-[(2-methoxyacetyl)amino]-2-[4-(2-methoxyphenyl)piperazino]benzamide N-isobutyl-5-[(2-methoxyacetyl)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)	3.04	9.53	-17.64	2	8	0	83	454.571	9	↓ MOL2 SDF SMILES Flexibase

747900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]-5-propionamido-benzamide N-isopropyl-2-[4-(2-methoxypheny…

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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)	3.49	-3.11	-16.13	2	7	0	73	424.545	7	↓ MOL2 SDF SMILES Flexibase

747901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)benzamide N-isopropyl-2-[4-(2-methoxypheny…

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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)	4.31	8.48	-19.15	2	7	0	74	452.599	7	↓ MOL2 SDF SMILES Flexibase

747906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(isobutyrylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(isobutyrylamino)-N-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)	3.73	7.91	-19.38	2	7	0	74	438.572	7	↓ MOL2 SDF SMILES Flexibase

747910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,3-dimethylbutanoylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(3,3-dimethylbutanoylamino)-N-…

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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)	4.58	9.11	-18.42	2	7	0	74	466.626	8	↓ MOL2 SDF SMILES Flexibase

747938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylcarbamoylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(dimethylcarbamoylamino)-N-iso…

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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)	2.80	7.24	-20.54	2	8	0	77	439.56	6	↓ MOL2 SDF SMILES Flexibase

747941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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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)	3.58	10.04	-14.84	2	7	0	74	458.99	7	↓ MOL2 SDF SMILES Flexibase

747942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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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)	3.58	10.04	-14.92	2	7	0	74	458.99	7	↓ MOL2 SDF SMILES Flexibase

748105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylcarbamoylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(ethylcarbamoylamino)-N-isopro…

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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)	3.31	-5.39	-16.07	3	8	0	85	439.56	7	↓ MOL2 SDF SMILES Flexibase

748817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[(1R)-1-methylpropyl]benzamide 5-(ethylcarbamoylamino)-2-[4-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	6.87	-21.29	3	8	0	86	453.587	8	↓ MOL2 SDF SMILES Flexibase

748818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(ethylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[(1S)-1-methylpropyl]benzamide 5-(ethylcarbamoylamino)-2-[4-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	6.84	-21.51	3	8	0	86	453.587	8	↓ MOL2 SDF SMILES Flexibase

749798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)benzamide N,N-diethyl-2-[4-(2-methoxypheny…

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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)	4.17	9.33	-16.2	1	7	0	65	466.626	8	↓ MOL2 SDF SMILES Flexibase

749803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-5-(isobutyrylamino)-2-[4-(2-methoxyphenyl)piperazino]benzamide N,N-diethyl-5-(isobutyrylamino)-…

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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)	3.58	-2.26	-14.71	1	7	0	65	452.599	8	↓ MOL2 SDF SMILES Flexibase

749809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(3,3-dimethylbutanoylamino)-N,…

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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)	4.44	9.97	-15.59	1	7	0	65	480.653	9	↓ MOL2 SDF SMILES Flexibase

749839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-5-[(2-methoxyacetyl)amino]-2-[4-(2-methoxyphenyl)piperazino]benzamide N,N-diethyl-5-[(2-methoxyacetyl)…

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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	-2.82	-17.94	1	8	0	74	454.571	9	↓ MOL2 SDF SMILES Flexibase

749841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.61	-20.55	1	7	0	65	473.017	8	↓ MOL2 SDF SMILES Flexibase

749842

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.53	-17.35	1	7	0	65	473.017	8	↓ MOL2 SDF SMILES Flexibase

61700738

Analogs

8412996

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(4-phenylpiperazin-1-yl)aniline 2-methyl-5-(4-phenylpiperazin-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)	3.49	7.59	-4.98	2	3	0	32	267.376	2	↓ MOL2 SDF SMILES Flexibase

61700741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(4-fluorophenyl)piperazin-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)	3.65	7.66	-5.83	2	3	0	32	285.366	2	↓ MOL2 SDF SMILES Flexibase

61700742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(3-chlorophenyl)piperazin-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)	4.14	8.1	-5.13	2	3	0	32	301.821	2	↓ MOL2 SDF SMILES Flexibase

61700757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[4-(m-tolyl)piperazin-1-yl]aniline 2-methyl-5-[4-(m-tolyl)piperazin…

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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)	3.91	8.26	-5.07	2	3	0	32	281.403	2	↓ MOL2 SDF SMILES Flexibase

61700920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(2-chlorophenyl)piperazin-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)	4.12	8.69	-4.38	2	3	0	32	301.821	2	↓ MOL2 SDF SMILES Flexibase

61701113

Analogs

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Popular Name: 5-[4-(4-chlorophenyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(4-chlorophenyl)piperazin-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)	4.17	8.11	-5.08	2	3	0	32	301.821	2	↓ MOL2 SDF SMILES Flexibase

61701443

Analogs

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Popular Name: 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-methyl-aniline 5-[4-(2-fluorophenyl)piperazin-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)	3.60	8.11	-5.57	2	3	0	32	285.366	2	↓ MOL2 SDF SMILES Flexibase

35252759

Analogs

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Popular Name: 5-(4-chlorobutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1R)-1-methylpropyl]benzamide 5-(4-chlorobutanoylamino)-2-[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)	4.29	11.91	-17.36	2	7	0	74	487.044	10	↓ MOL2 SDF SMILES Flexibase

35252761

Analogs

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Popular Name: 5-(4-chlorobutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1S)-1-methylpropyl]benzamide 5-(4-chlorobutanoylamino)-2-[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)	4.29	11.91	-17.35	2	7	0	74	487.044	10	↓ MOL2 SDF SMILES Flexibase

35631199

Analogs

45698068
45698071
35119655
35119657

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanol (1S)-1-[4-(4-phenylpiperazin-1-y…

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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)	3.19	7.22	-5.62	1	3	0	27	282.387	3	↓ MOL2 SDF SMILES Flexibase

35631200

Analogs

45698068
45698071
35119655
35119657

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanol (1R)-1-[4-(4-phenylpiperazin-1-y…

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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)	3.19	7.18	-5.59	1	3	0	27	282.387	3	↓ MOL2 SDF SMILES Flexibase

52856605

Analogs

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Popular Name: [5-chloro-2-(4-phenylpiperazin-1-yl)phenyl]methanamine [5-chloro-2-(4-phenylpiperazin-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)	3.42	8.2	-46.47	3	3	1	34	302.829	3	↓ MOL2 SDF SMILES Flexibase

52859510

Analogs

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Popular Name: 5-chloro-2-(4-phenylpiperazin-1-yl)benzonitrile 5-chloro-2-(4-phenylpiperazin-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)	3.99	10.5	-6.31	0	3	0	30	297.789	2	↓ MOL2 SDF SMILES Flexibase

19865475

Analogs

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Popular Name: [4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methanamine [4-[4-(4-fluorophenyl)piperazin-…

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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)	2.98	4.78	-48.07	3	3	1	34	286.374	3	↓ MOL2 SDF SMILES Flexibase

19865501

Analogs

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Popular Name: [4-[4-(m-tolyl)piperazin-1-yl]phenyl]methanamine [4-[4-(m-tolyl)piperazin-1-yl]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)	3.24	5.37	-47.25	3	3	1	34	282.411	3	↓ MOL2 SDF SMILES Flexibase

20358802

Analogs

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Popular Name: 2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile 2-[4-(2-chlorophenyl)piperazin-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)	3.97	8.17	-7.38	0	3	0	30	297.789	2	↓ MOL2 SDF SMILES Flexibase

53548360

Analogs

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Popular Name: 4-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-methyl-3-nitro-benzamide 4-[4-(4-hydroxyphenyl)piperazin-…

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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)	2.23	6.04	-19.27	2	8	0	102	356.382	4	↓ MOL2 SDF SMILES Flexibase

22756931

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)	3.39	6.38	-12.58	1	8	0	99	357.366	5	↓ MOL2 SDF SMILES Flexibase

68873668

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)	3.98	9.89	-8.71	1	8	0	99	371.393	6	↓ MOL2 SDF SMILES Flexibase

57940107

Analogs

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Popular Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-aniline 4-[4-(2-fluorophenyl)piperazin-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)	3.20	8.69	-28.48	3	3	1	34	286.374	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.8	-4.56	2	3	0	32	285.366	2	↓ MOL2 SDF SMILES Flexibase

57940109

Analogs

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Popular Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-2-methyl-aniline 4-[4-(2-fluorophenyl)piperazin-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)	3.60	8.1	-5.53	2	3	0	32	285.366	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	7.95	-41.77	3	3	1	34	286.374	2	↓ MOL2 SDF SMILES Flexibase

57985286

Analogs

4818956

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Popular Name: 3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]benzonitrile 3-fluoro-4-[4-(2-fluorophenyl)pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	10.36	-8.57	0	3	0	30	299.324	2	↓ MOL2 SDF SMILES Flexibase

60320107

Analogs

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Popular Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,5-difluoro-benzonitrile 4-[4-(2,3-dimethylphenyl)piperaz…

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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)	4.37	12.03	-4.98	0	3	0	30	327.378	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	11.92	-34.73	1	3	1	31	328.386	2	↓ MOL2 SDF SMILES Flexibase

62786752

Analogs

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Popular Name: [4-chloro-2-(4-phenylpiperazin-1-yl)phenyl]methanamine [4-chloro-2-(4-phenylpiperazin-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)	3.42	8.19	-48.59	3	3	1	34	302.829	3	↓ MOL2 SDF SMILES Flexibase

62789820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(4-phenylpiperazin-1-yl)benzonitrile 4-chloro-2-(4-phenylpiperazin-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)	3.99	10.51	-6	0	3	0	30	297.789	2	↓ MOL2 SDF SMILES Flexibase

62792835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]methanamine [3-chloro-4-(4-phenylpiperazin-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)	3.42	8.07	-49.03	3	3	1	34	302.829	3	↓ MOL2 SDF SMILES Flexibase

62793564

Analogs

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Popular Name: 3-chloro-4-(4-phenylpiperazin-1-yl)benzonitrile 3-chloro-4-(4-phenylpiperazin-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)	3.99	10.44	-5.92	0	3	0	30	297.789	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results

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