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)	3.11	10.28	-11.69	0	5	0	42	356.466	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	11.03	-25.31	1	5	0	43	357.474	9	↓ MOL2 SDF SMILES Flexibase

52851290

Analogs

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Popular Name: N-[(4-dimethylaminophenyl)methyl]-N-ethyl-3-phenoxy-propanamide N-[(4-dimethylaminophenyl)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)	3.49	10.38	-9.84	0	4	0	33	326.44	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	11.13	-23.25	1	4	0	34	327.448	8	↓ MOL2 SDF SMILES Flexibase

52925753

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-3-(3-methylphenoxy)propanamide N-[(3-aminophenyl)methyl]-3-(3-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)	2.25	5.48	-8.43	3	4	0	64	284.359	6	↓ MOL2 SDF SMILES Flexibase

52925782

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-3-phenoxy-propanamide N-[(3-aminophenyl)methyl]-3-phen…

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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	4.8	-8.34	3	4	0	64	270.332	6	↓ MOL2 SDF SMILES Flexibase

53306813

Analogs

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Popular Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(2-methoxyphenoxy)-N-methyl-propanamide N-[(1S)-1-(4-fluorophenyl)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)	3.35	9.97	-10.88	0	4	0	39	331.387	7	↓ MOL2 SDF SMILES Flexibase

53306815

Analogs

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Popular Name: N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-methoxyphenoxy)-N-methyl-propanamide N-[(1R)-1-(4-fluorophenyl)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)	3.35	9.19	-11.58	0	4	0	39	331.387	7	↓ MOL2 SDF SMILES Flexibase

36330067

Analogs

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Popular Name: 3-(3-methylphenoxy)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide 3-(3-methylphenoxy)-N-[(1S)-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)	2.45	3.41	-16.01	3	6	0	98	362.451	7	↓ MOL2 SDF SMILES Flexibase

36330068

Analogs

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Popular Name: 3-(3-methylphenoxy)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]propanamide 3-(3-methylphenoxy)-N-[(1R)-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)	2.45	3.41	-15.98	3	6	0	98	362.451	7	↓ MOL2 SDF SMILES Flexibase

53595258

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)	2.09	5.05	-14.27	2	7	0	86	358.394	9	↓ MOL2 SDF SMILES Flexibase

13011790

Analogs

25829852
34655582
34655792
34656046
34656151

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Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-3-phenoxy-propanamide N-[(2,5-dimethoxyphenyl)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)	2.81	5.55	-10.15	1	5	0	57	315.369	8	↓ MOL2 SDF SMILES Flexibase

13012630

Analogs

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Popular Name: 3-(3,5-dimethylphenoxy)-N-[(2-methoxyphenyl)methyl]propanamide 3-(3,5-dimethylphenoxy)-N-[(2-me…

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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	7.6	-9.44	1	4	0	48	313.397	7	↓ MOL2 SDF SMILES Flexibase

13014761

Analogs

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Popular Name: 3-(3,4-dimethylphenoxy)-N-[(2-methoxyphenyl)methyl]propanamide 3-(3,4-dimethylphenoxy)-N-[(2-me…

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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	7.49	-9.48	1	4	0	48	313.397	7	↓ MOL2 SDF SMILES Flexibase

13256738

Analogs

13173997
13173998

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3S)-3-(4-chlorophenyl)-3-[3-(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)	2.24	8.67	-54.64	1	6	-1	88	390.843	10	↓ MOL2 SDF SMILES Flexibase

13256739

Analogs

13173997
13173998

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Popular Name: (3R)-3-(4-chlorophenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3R)-3-(4-chlorophenyl)-3-[3-(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)	2.24	9.44	-51.02	1	6	-1	88	390.843	10	↓ MOL2 SDF SMILES Flexibase

13257100

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-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)	1.20	8.03	-55.79	1	8	-1	106	416.45	12	↓ MOL2 SDF SMILES Flexibase

13257101

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-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)	1.20	8.11	-55.45	1	8	-1	106	416.45	12	↓ MOL2 SDF SMILES Flexibase

13257675

Analogs

13176698
13176700

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Popular Name: (3S)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(4-fluorophenyl)propanoic (3S)-3-[3-(2-ethoxyphenoxy)propa…

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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	8.22	-54.79	1	6	-1	88	374.388	10	↓ MOL2 SDF SMILES Flexibase

13257676

Analogs

13176698
13176700

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Popular Name: (3R)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(4-fluorophenyl)propanoic (3R)-3-[3-(2-ethoxyphenoxy)propa…

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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	8.98	-51.08	1	6	-1	88	374.388	10	↓ MOL2 SDF SMILES Flexibase

13258071

Analogs

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Popular Name: (3S)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(p-tolyl)propanoic (3S)-3-[3-(2-ethoxyphenoxy)propa…

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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	9.48	-53.92	1	6	-1	88	370.425	10	↓ MOL2 SDF SMILES Flexibase

13258072

Analogs

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Popular Name: (3R)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(p-tolyl)propanoic (3R)-3-[3-(2-ethoxyphenoxy)propa…

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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	9.59	-53.77	1	6	-1	88	370.425	10	↓ MOL2 SDF SMILES Flexibase

13259017

Analogs

13172892
13172893

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3S)-3-(2-chlorophenyl)-3-[3-(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)	2.19	9.38	-55.29	1	6	-1	88	390.843	10	↓ MOL2 SDF SMILES Flexibase

13259018

Analogs

13172892
13172893

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[3-(2-ethoxyphenoxy)propanoylamino]propanoic (3R)-3-(2-chlorophenyl)-3-[3-(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)	2.19	9.03	-50.26	1	6	-1	88	390.843	10	↓ MOL2 SDF SMILES Flexibase

13427171

Analogs

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Popular Name: (3S)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(4-methoxyphenyl)propanoic (3S)-3-[3-(2-ethoxyphenoxy)propa…

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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)	1.61	8.09	-53.96	1	7	-1	97	386.424	11	↓ MOL2 SDF SMILES Flexibase

13427173

Analogs

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Popular Name: (3R)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-(4-methoxyphenyl)propanoic (3R)-3-[3-(2-ethoxyphenoxy)propa…

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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)	1.61	8.21	-53.88	1	7	-1	97	386.424	11	↓ MOL2 SDF SMILES Flexibase

13427766

Analogs

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Popular Name: (3S)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-phenyl-propanoic (3S)-3-[3-(2-ethoxyphenoxy)propa…

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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	8.8	-53.84	1	6	-1	88	356.398	10	↓ MOL2 SDF SMILES Flexibase

13427767

Analogs

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Popular Name: (3R)-3-[3-(2-ethoxyphenoxy)propanoylamino]-3-phenyl-propanoic (3R)-3-[3-(2-ethoxyphenoxy)propa…

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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	8.91	-53.68	1	6	-1	88	356.398	10	↓ MOL2 SDF SMILES Flexibase

13428683

Analogs

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Popular Name: 3-[benzyl-[3-(3-bromophenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(3-bromophenoxy)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)	3.32	10.33	-44.66	0	5	-1	70	405.268	9	↓ MOL2 SDF SMILES Flexibase

13429080

Analogs

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Popular Name: 3-[benzyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(3-methylphenoxy)pr…

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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	10.39	-45.75	0	5	-1	70	340.399	9	↓ MOL2 SDF SMILES Flexibase

13429081

Analogs

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Popular Name: 3-[benzyl-[3-(4-methylphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(4-methylphenoxy)pr…

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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	10.39	-45.57	0	5	-1	70	340.399	9	↓ MOL2 SDF SMILES Flexibase

13429082

Analogs

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Popular Name: 3-(benzyl-(3-phenoxypropanoyl)amino)propanoic 3-(benzyl-(3-phenoxypropanoyl)am…

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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)	2.53	9.71	-45.55	0	5	-1	70	326.372	9	↓ MOL2 SDF SMILES Flexibase

13429083

Analogs

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Popular Name: 3-[benzyl-[3-(4-methoxyphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(4-methoxyphenoxy)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)	2.59	8.99	-45.82	0	6	-1	79	356.398	10	↓ MOL2 SDF SMILES Flexibase

13429084

Analogs

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Popular Name: 3-[benzyl-[3-(2-methylphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(2-methylphenoxy)pr…

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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)	2.93	10.46	-45.64	0	5	-1	70	340.399	9	↓ MOL2 SDF SMILES Flexibase

13429138

Analogs

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Popular Name: 3-[benzyl-[3-(2-fluorophenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(2-fluorophenoxy)pr…

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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)	2.65	9.78	-48.26	0	5	-1	70	344.362	9	↓ MOL2 SDF SMILES Flexibase

13429141

Analogs

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Popular Name: 3-[benzyl-[3-(4-tert-butylphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(4-tert-butylphenox…

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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)	4.24	12.03	-45.24	0	5	-1	70	382.48	10	↓ MOL2 SDF SMILES Flexibase

13429142

Analogs

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Popular Name: 3-[benzyl-[3-(2-methoxyphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(2-methoxyphenoxy)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)	2.15	9.61	-49.09	0	6	-1	79	356.398	10	↓ MOL2 SDF SMILES Flexibase

13429144

Analogs

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Popular Name: 3-[benzyl-[3-(2,5-dimethylphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(2,5-dimethylphenox…

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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)	3.36	11.13	-45.78	0	5	-1	70	354.426	9	↓ MOL2 SDF SMILES Flexibase

13429145

Analogs

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Popular Name: 3-[benzyl-[3-(4-ethoxyphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(4-ethoxyphenoxy)pr…

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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	9.92	-45.6	0	6	-1	79	370.425	11	↓ MOL2 SDF SMILES Flexibase

13429275

Analogs

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Popular Name: 3-[benzyl-[3-(2-ethoxyphenoxy)propanoyl]amino]propanoic 3-[benzyl-[3-(2-ethoxyphenoxy)pr…

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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	10.53	-49.23	0	6	-1	79	370.425	11	↓ MOL2 SDF SMILES Flexibase

54819194

Analogs

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Popular Name: N-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-fluorophenoxy)propanamide N-[[2-(difluoromethoxy)phenyl]me…

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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)	3.45	6.63	-11.41	1	4	0	48	339.313	8	↓ MOL2 SDF SMILES Flexibase

54848022

Analogs

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Popular Name: N-benzyl-3-(2-bromophenoxy)propanamide N-benzyl-3-(2-bromophenoxy)propa…

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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)	3.53	7.61	-7.77	1	3	0	38	334.213	6	↓ MOL2 SDF SMILES Flexibase

54865383

Analogs

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Popular Name: 3-(2-bromophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide 3-(2-bromophenoxy)-N-[(2-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)	3.54	6.94	-9.09	1	4	0	48	364.239	7	↓ MOL2 SDF SMILES Flexibase

52397168

Analogs

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Popular Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-3-phenoxy-propanamide N-[[2-(diethylaminomethyl)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)	3.28	10.41	-37.4	2	4	1	43	341.475	10	↓ MOL2 SDF SMILES Flexibase

52397170

Analogs

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Popular Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-3-(2-fluorophenoxy)propanamide N-[[2-(diethylaminomethyl)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)	3.39	10.53	-38.54	2	4	1	43	359.465	10	↓ MOL2 SDF SMILES Flexibase

14237772

Analogs

14237775

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Popular Name: N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenoxy)propanamide N-[(1S)-1-(2-bromophenyl)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)	4.15	7.6	-10.65	1	4	0	48	378.266	7	↓ MOL2 SDF SMILES Flexibase

14237775

Analogs

14237772

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenoxy)propanamide N-[(1R)-1-(2-bromophenyl)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)	4.15	7.55	-10.58	1	4	0	48	378.266	7	↓ MOL2 SDF SMILES Flexibase

15700316

Analogs

15700527

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenoxy)propanamide N-[(3,4-dimethoxyphenyl)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)	2.47	5.42	-12.15	1	6	0	66	345.395	9	↓ MOL2 SDF SMILES Flexibase

15700527

Analogs

15700316

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethoxyphenoxy)propanamide N-[(3,4-dimethoxyphenyl)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)	2.85	6.34	-12.01	1	6	0	66	359.422	10	↓ MOL2 SDF SMILES Flexibase

52568312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-[[methyl(3-phenoxypropanoyl)amino]methyl]benzamide N-methyl-4-[[methyl(3-phenoxypro…

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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	7.32	-13.67	1	5	0	59	326.396	7	↓ MOL2 SDF SMILES Flexibase

52568382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(2-methoxyphenoxy)propanoyl-methyl-amino]methyl]-N-methyl-benzamide 4-[[3-(2-methoxyphenoxy)propanoy…

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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	7.23	-15.61	1	6	0	68	356.422	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18412
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 = 18412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18412&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": "18412"        

    });
</script>

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