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)	2.10	6.33	-45.28	3	10	1	120	495.535	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.18	-15.41	2	10	0	118	494.527	10	↓ MOL2 SDF SMILES Flexibase

20120880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-(3-hydroxypropyl)amino]methyl]-5H-[1,3] 7-[[[(1S)-1-[1-[(4-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	6.28	-47.83	3	10	1	120	495.535	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.84	-21.16	2	10	0	118	494.527	10	↓ MOL2 SDF SMILES Flexibase

20121374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1R)-1-(1-benzyltetrazol-5-yl)-2-methyl-propyl]-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[ 7-[[[(1R)-1-(1-benzyltetrazol-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.83	-52.21	3	10	1	120	491.572	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.18	-18.52	2	10	0	118	490.564	10	↓ MOL2 SDF SMILES Flexibase

20121376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methyl-propyl]-(3-hydroxypropyl)amino]methyl]-5H-[1,3]dioxolo[ 7-[[[(1S)-1-(1-benzyltetrazol-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.6	-55.62	3	10	1	120	491.572	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	4.15	-15.06	2	10	0	118	490.564	10	↓ MOL2 SDF SMILES Flexibase

11976344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(1-piperidyl)ethyl]-7-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-[1,3]dioxolo[4,5-g]quin 5-[2-(1-piperidyl)ethyl]-7-(1,3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	-0.7	-100.81	3	7	2	65	486.616	5	↓ MOL2 SDF SMILES Flexibase

11980130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(aminomethyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-(aminomethyl)-5H-[1,3]dioxolo[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.14	0.22	-49.11	4	5	1	79	219.22	1	↓ MOL2 SDF SMILES Flexibase

11980365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2-aminoethyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-(2-aminoethyl)-5H-[1,3]dioxolo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	1.02	-50.57	4	5	1	79	233.247	2	↓ MOL2 SDF SMILES Flexibase

11980609

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-aminopropyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-(3-aminopropyl)-5H-[1,3]dioxol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.46	1.79	-49.67	4	5	1	79	247.274	3	↓ MOL2 SDF SMILES Flexibase

11980856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(chloromethyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-(chloromethyl)-5H-[1,3]dioxolo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	3.49	-10.85	1	4	0	51	237.642	1	↓ MOL2 SDF SMILES Flexibase

11981201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetonitrile 2-(6-oxo-5H-[1,3]dioxolo[4,5-g]q…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.92	3.38	-15.77	1	5	0	75	228.207	1	↓ MOL2 SDF SMILES Flexibase

11981485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanenitrile 3-(6-oxo-5H-[1,3]dioxolo[4,5-g]q…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.84	4.15	-14.42	1	5	0	75	242.234	2	↓ MOL2 SDF SMILES Flexibase

11981740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)prop-2-enoic (E)-3-(6-oxo-5H-[1,3]dioxolo[4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.75	-1.52	-63.61	1	6	-1	91	258.209	2	↓ MOL2 SDF SMILES Flexibase

11982036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoic 3-(6-oxo-5H-[1,3]dioxolo[4,5-g]q…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	-1.48	-55.55	1	6	-1	91	260.225	3	↓ MOL2 SDF SMILES Flexibase

12035606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-(1-cyclohexenyl)ethylamino]methyl]-5-[2-(1-piperidyl)ethyl]-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[2-(1-cyclohexenyl)ethylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	-0.77	-95.54	3	6	2	62	439.6	8	↓ MOL2 SDF SMILES Flexibase

23358859

Analogs

23359410
23399742

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-fluorophenyl)methyl]-7-[[[(3S)-quinuclidin-3-yl]amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-6-on 5-[(3-fluorophenyl)methyl]-7-[[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	10.05	-36.65	2	6	1	57	436.507	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	11	-112.27	3	6	2	62	437.515	5	↓ MOL2 SDF SMILES Flexibase

23358862

Analogs

23359410
23399742

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-fluorophenyl)methyl]-7-[[[(3R)-quinuclidin-3-yl]amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-6-on 5-[(3-fluorophenyl)methyl]-7-[[[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	9.97	-47.99	2	6	1	57	436.507	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	10.99	-121.1	3	6	2	62	437.515	5	↓ MOL2 SDF SMILES Flexibase

23359410

Analogs

23358859
23358862

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-[(3-fluorophenyl)methyl]-6-oxo-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]piperazin-1-yl]-N-is 2-[4-[[5-[(3-fluorophenyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	9.11	-47.62	2	8	1	77	495.575	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	6.93	-18.24	1	8	0	76	494.567	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	9.19	-45.06	2	8	1	77	495.575	7	↓ MOL2 SDF SMILES Flexibase

23361573

Analogs

64007070
12570635
12570640

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(cyclohexylmethyl)-7-[[[(3S)-quinuclidin-3-yl]amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one 5-(cyclohexylmethyl)-7-[[[(3S)-q…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10.09	-36.08	2	6	1	57	424.565	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	11.03	-112.47	3	6	2	62	425.573	5	↓ MOL2 SDF SMILES Flexibase

23361576

Analogs

64007070
12570635
12570640

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(cyclohexylmethyl)-7-[[[(3R)-quinuclidin-3-yl]amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one 5-(cyclohexylmethyl)-7-[[[(3R)-q…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10	-46.53	2	6	1	57	424.565	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	11.02	-121.27	3	6	2	62	425.573	5	↓ MOL2 SDF SMILES Flexibase

23367044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin- 7-[[4-(2-ethoxyphenyl)piperazin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.98	10.59	-14.42	0	7	0	56	515.585	7	↓ MOL2 SDF SMILES Flexibase

1375706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-tert-butyltetrazol-5-yl)methyl-piperonyl-amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-tert-butyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	5.88	-14.15	1	11	0	117	490.52	7	↓ MOL2 SDF SMILES Flexibase

1375708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-(3-pyridylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin- 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.71	6.4	-16.93	1	10	0	111	473.537	7	↓ MOL2 SDF SMILES Flexibase

1375710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-benzyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4 7-[[(1-benzyltetrazol-5-yl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	7.48	-17.7	1	10	0	107	474.521	8	↓ MOL2 SDF SMILES Flexibase

1375711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-benzyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4 7-[[(1-benzyltetrazol-5-yl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.61	6.42	-17.88	1	10	0	107	474.521	8	↓ MOL2 SDF SMILES Flexibase

1375714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]diox 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	5.76	-12.02	1	10	0	107	452.515	7	↓ MOL2 SDF SMILES Flexibase

1375715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]diox 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	5.53	-13.16	1	10	0	107	452.515	7	↓ MOL2 SDF SMILES Flexibase

1375718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]dioxo 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	6.3	-11.57	1	10	0	107	466.542	7	↓ MOL2 SDF SMILES Flexibase

1375719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-5H-[1,3]dioxo 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	6.02	-12.18	1	10	0	107	466.542	7	↓ MOL2 SDF SMILES Flexibase

1375726

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-on 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.98	-15.86	1	10	0	111	448.483	7	↓ MOL2 SDF SMILES Flexibase

1375728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-furfuryl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.72	-11.98	1	10	0	111	462.51	7	↓ MOL2 SDF SMILES Flexibase

1375730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-furfuryl-[[1-[[(2R)-tetrahydrofuran-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dio 7-[[2-furfuryl-[[1-[[(2R)-tetrah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.5	-14.47	1	11	0	121	464.482	8	↓ MOL2 SDF SMILES Flexibase

1375731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-furfuryl-[[1-[[(2S)-tetrahydrofuran-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dio 7-[[2-furfuryl-[[1-[[(2S)-tetrah…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.5	-15.54	1	11	0	121	464.482	8	↓ MOL2 SDF SMILES Flexibase

1375736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[2-furfuryl-[(1-p-anisyltetrazol-5-yl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[2-furfuryl-[(1-p-anisyltetra…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	7.04	-15.57	1	11	0	121	500.515	9	↓ MOL2 SDF SMILES Flexibase

1375739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-p-anisyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-p-anisyltetrazol-5-yl)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.59	7.94	-14.75	1	10	0	107	516.583	9	↓ MOL2 SDF SMILES Flexibase

1375745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	7.07	-11.74	1	9	0	98	464.551	7	↓ MOL2 SDF SMILES Flexibase

1375749

Analogs

13065402

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-tert-butyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.13	6.34	-19.24	1	9	0	98	452.54	7	↓ MOL2 SDF SMILES Flexibase

1375751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-tert-amyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-tert-amyltetrazol-5-yl)me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	6.82	-19.11	1	9	0	98	466.567	8	↓ MOL2 SDF SMILES Flexibase

1375753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-phenethyl-amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.09	-16.64	1	9	0	98	486.576	8	↓ MOL2 SDF SMILES Flexibase

1375755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-phenethyl-amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	8.9	-15.15	1	9	0	98	472.549	8	↓ MOL2 SDF SMILES Flexibase

1375759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-p-anisyltetrazol-5-yl)methyl-phenethyl-amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-p-anisyltetrazol-5-yl)met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	9.03	-17.22	1	10	0	107	524.581	10	↓ MOL2 SDF SMILES Flexibase

1375761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[(6-keto-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl-phenethyl-amino]methyl]tetrazol-1-yl]aceti 2-[5-[[(6-keto-5H-[1,3]dioxolo[4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	7.77	-20.89	1	11	0	124	490.52	11	↓ MOL2 SDF SMILES Flexibase

1375791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-tert-butyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6 7-[[(1-tert-butyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	7.07	-15.8	1	9	0	98	460.538	7	↓ MOL2 SDF SMILES Flexibase

1375793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-tert-amyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6- 7-[[(1-tert-amyltetrazol-5-yl)me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.36	-13.59	1	9	0	98	474.565	8	↓ MOL2 SDF SMILES Flexibase

1375795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclopentyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin- 7-[[(1-cyclopentyltetrazol-5-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	8.72	-11.49	1	9	0	98	472.549	7	↓ MOL2 SDF SMILES Flexibase

1375797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-cyclohexyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6 7-[[(1-cyclohexyltetrazol-5-yl)m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	8.96	-13.98	1	9	0	98	486.576	7	↓ MOL2 SDF SMILES Flexibase

1375803

Analogs

13065365

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(1-benzyltetrazol-5-yl)methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-benzyltetrazol-5-yl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	9.26	-15.63	1	9	0	98	494.555	8	↓ MOL2 SDF SMILES Flexibase

1375806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[1-(4-fluorobenzyl)tetrazol-5-yl]methyl-(4-methylbenzyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quin 7-[[[1-(4-fluorobenzyl)tetrazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	9.32	-16.02	1	9	0	98	512.545	8	↓ MOL2 SDF SMILES Flexibase

1375883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]q 7-[[[(1R)-1-[1-(4-fluorobenzyl)t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	9.22	-15.1	1	9	0	98	532.601	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.67	-47.98	2	9	1	99	533.609	9	↓ MOL2 SDF SMILES Flexibase

1375884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]q 7-[[[(1S)-1-[1-(4-fluorobenzyl)t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.76	9.52	-19.97	1	9	0	98	532.601	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.53	-64.62	2	9	1	99	533.609	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23332
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 = 23332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23332&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": "23332"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations