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ZINC Item

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11804199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dihydro-2H-quinolin-1-ylmethyl)furan-2-carboxylic 5-(3,4-dihydro-2H-quinolin-1-ylm…

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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)	3.02	-0.77	-50.93	0	4	-1	57	256.281	3	↓ MOL2 SDF SMILES Flexibase

22747569

Analogs

25406191

Draw Identity 99% 90% 80% 70%

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)	3.38	7.68	-9.08	0	5	0	52	315.369	6	↓ MOL2 SDF SMILES Flexibase

52417001

Analogs

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Popular Name: N-methyl-1-[2-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-[[(2R)-2-methyl-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)	3.02	8.21	-41.92	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	8.33	-101.11	3	3	2	34	272.392	4	↓ MOL2 SDF SMILES Flexibase

52417002

Analogs

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Popular Name: N-methyl-1-[2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-[[(2S)-2-methyl-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)	3.02	8.2	-45	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	8.43	-100.16	3	3	2	34	272.392	4	↓ MOL2 SDF SMILES Flexibase

52417003

Analogs

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Popular Name: N-[[2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(2S)-2-methyl-3,4-dihydr…

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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)	3.40	9.05	-43.94	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	9.29	-99.73	3	3	2	34	286.419	5	↓ MOL2 SDF SMILES Flexibase

52417004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(2R)-2-methyl-3,4-dihydr…

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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)	3.40	8.96	-37.47	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	9.19	-100.76	3	3	2	34	286.419	5	↓ MOL2 SDF SMILES Flexibase

52417005

Analogs

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Popular Name: N-methyl-1-[2-methyl-5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-methyl-5-[[(2S)-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)	3.25	9.17	-38.81	2	3	1	33	285.411	4	↓ MOL2 SDF SMILES Flexibase

52417006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-methyl-5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-methyl-5-[[(2R)-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)	3.25	9.32	-37.81	2	3	1	33	285.411	4	↓ MOL2 SDF SMILES Flexibase

52417007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(2R)-2-methyl-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)	3.33	8.68	-40.7	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52417008

Analogs

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Popular Name: N-methyl-1-[5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(2S)-2-methyl-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)	3.33	8.51	-40.67	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52417009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(2S)-2-methyl-3,4-dihydr…

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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)	3.71	9.38	-39.72	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52417010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(2R)-2-methyl-3,4-dihydr…

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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)	3.71	9.52	-39.81	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52417011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [5-[[(2R)-2-methyl-3,4-dihydro-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)	2.96	6.8	-46.34	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52417012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [5-[[(2S)-2-methyl-3,4-dihydro-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)	2.96	6.63	-46.22	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52417013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(2S)-2-methyl-3,4-…

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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)	2.87	7.3	-44.05	3	3	1	44	271.384	3	↓ MOL2 SDF SMILES Flexibase

52417014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(2R)-2-methyl-3,4-…

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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)	2.87	7.45	-42.93	3	3	1	44	271.384	3	↓ MOL2 SDF SMILES Flexibase

52417015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-[[(2R)-2-methyl-3,4-dihydro-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)	2.65	6.34	-47.73	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.9	-5.34	2	3	0	42	256.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.47	-107.36	4	3	2	45	258.365	3	↓ MOL2 SDF SMILES Flexibase

52417016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [2-[[(2S)-2-methyl-3,4-dihydro-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)	2.65	6.32	-50.74	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.94	-6.08	2	3	0	42	256.349	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	6.56	-106.44	4	3	2	45	258.365	3	↓ MOL2 SDF SMILES Flexibase

52417031

Analogs

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Popular Name: [3-methyl-5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [3-methyl-5-[[(2S)-2-methyl-3,4-…

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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)	3.34	7.26	-46.57	3	3	1	44	271.384	3	↓ MOL2 SDF SMILES Flexibase

52417032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-methyl-5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine [3-methyl-5-[[(2R)-2-methyl-3,4-…

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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)	3.34	7.41	-46.77	3	3	1	44	271.384	3	↓ MOL2 SDF SMILES Flexibase

52417041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [5-[[(2R)-2-methyl-3,4-dihydro-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)	2.65	6.64	-44.05	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52417042

Analogs

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Popular Name: [5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine [5-[[(2S)-2-methyl-3,4-dihydro-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)	2.65	6.47	-45.13	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52417043

Analogs

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Popular Name: N-methyl-1-[5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[5-[[(2R)-2-methyl-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)	3.02	8.51	-38.98	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52417044

Analogs

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Popular Name: N-methyl-1-[5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[5-[[(2S)-2-methyl-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)	3.02	8.34	-39.96	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52417045

Analogs

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Popular Name: N-[[5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(2S)-2-methyl-3,4-dihydr…

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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)	3.40	9.2	-37.81	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52417046

Analogs

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Popular Name: N-[[5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(2R)-2-methyl-3,4-dihydr…

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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)	3.40	9.35	-36.78	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52417069

Analogs

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Popular Name: N-methyl-1-[3-methyl-5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[3-methyl-5-[[(2S)-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)	3.71	9.13	-40.88	2	3	1	33	285.411	4	↓ MOL2 SDF SMILES Flexibase

52417070

Analogs

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Popular Name: N-methyl-1-[3-methyl-5-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[3-methyl-5-[[(2R)-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)	3.71	9.28	-41.04	2	3	1	33	285.411	4	↓ MOL2 SDF SMILES Flexibase

52421478

Analogs

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Popular Name: 1-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[2-(3,4-dihydro-2H-quinolin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.91	-45.7	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.47	-102.79	3	3	2	34	258.365	4	↓ MOL2 SDF SMILES Flexibase

52421481

Analogs

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Popular Name: N-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]ethanamine N-[[2-(3,4-dihydro-2H-quinolin-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)	3.07	8.78	-44.65	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	9.33	-102.77	3	3	2	34	272.392	5	↓ MOL2 SDF SMILES Flexibase

52421483

Analogs

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Popular Name: N-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[2-(3,4-dihydro-2H-quinolin-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)	3.57	9.53	-45.51	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	10.08	-104.73	3	3	2	34	286.419	6	↓ MOL2 SDF SMILES Flexibase

52421484

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[2-(3,4-dihydro-2H-quinolin-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)	3.37	9.3	-43.12	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	9.86	-100.18	3	3	2	34	286.419	5	↓ MOL2 SDF SMILES Flexibase

52421489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methyl-3-furyl]-N-methyl-methanamine 1-[5-(3,4-dihydro-2H-quinolin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	8.94	-41.04	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52421491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methyl-3-furyl]methyl]ethanamine N-[[5-(3,4-dihydro-2H-quinolin-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)	3.29	9.79	-40.21	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52421493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-furyl]-N-methyl-methanamine 1-[5-(3,4-dihydro-2H-quinolin-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)	3.00	8.28	-40.11	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52421497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-(3,4-dihydro-2H-quinolin-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)	3.38	9.14	-39.12	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52421498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-furyl]methyl]propan-1-amine N-[[5-(3,4-dihydro-2H-quinolin-1…

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)	3.88	9.89	-39.99	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52421499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-furyl]methyl]propan-2-amine N-[[5-(3,4-dihydro-2H-quinolin-1…

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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)	3.68	9.66	-37.64	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52421507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-furyl]methanamine [5-(3,4-dihydro-2H-quinolin-1-yl…

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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	6.4	-45.52	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52421509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methyl-3-furyl]methanamine [5-(3,4-dihydro-2H-quinolin-1-yl…

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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)	2.54	7.07	-46.28	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52421511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methanamine [2-(3,4-dihydro-2H-quinolin-1-yl…

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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)	2.32	6.04	-51.58	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	5.65	-6.06	2	3	0	42	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	6.59	-108.96	4	3	2	45	244.338	3	↓ MOL2 SDF SMILES Flexibase

52421535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-methyl-2-furyl]methanamine [5-(3,4-dihydro-2H-quinolin-1-yl…

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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)	3.01	7.03	-45.78	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52421551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methanamine [5-(3,4-dihydro-2H-quinolin-1-yl…

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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)	2.32	6.23	-46.49	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52421553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[5-(3,4-dihydro-2H-quinolin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	8.11	-40.69	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52421555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]ethanamine N-[[5-(3,4-dihydro-2H-quinolin-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)	3.07	8.97	-39.94	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52421557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[5-(3,4-dihydro-2H-quinolin-1…

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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)	3.57	9.73	-40.78	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52421558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[5-(3,4-dihydro-2H-quinolin-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)	3.37	9.51	-38.55	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52421679

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-methyl-2-furyl]-N-methyl-methanamine 1-[5-(3,4-dihydro-2H-quinolin-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)	3.38	8.9	-40.18	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52421680

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3-methyl-2-furyl]methyl]ethanamine N-[[5-(3,4-dihydro-2H-quinolin-1…

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	9.76	-39.09	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52423034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-furyl]methanamine N-methyl-1-[2-[(6-methyl-3,4-dih…

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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)	3.12	8.58	-45.62	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	9.13	-103.14	3	3	2	34	272.392	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 44523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44523&filter.purchasability=annotated

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<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": "44523"        

    });
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