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)	2.50	8.05	-42.23	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.2	-102.19	3	3	2	34	258.365	4	↓ MOL2 SDF SMILES Flexibase

52418290

Analogs

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Popular Name: N-methyl-1-[2-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[2-[[(2S)-2-methylind…

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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)	2.50	8.26	-43.61	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.47	-104.44	3	3	2	34	258.365	4	↓ MOL2 SDF SMILES Flexibase

52418291

Analogs

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Popular Name: N-[[2-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(2S)-2-methylindolin-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)	2.88	9.13	-42.43	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.89	-95.98	3	3	2	34	272.392	5	↓ MOL2 SDF SMILES Flexibase

52418292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-[[(2R)-2-methylindolin-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)	2.88	8.91	-41.63	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.11	-105.71	3	3	2	34	272.392	5	↓ MOL2 SDF SMILES Flexibase

52418293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[(2S)-2-methylindolin-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)	3.38	9.88	-43.05	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.64	-97.81	3	3	2	34	286.419	6	↓ MOL2 SDF SMILES Flexibase

52418294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[(2R)-2-methylindolin-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)	3.38	9.66	-42.45	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.86	-107.69	3	3	2	34	286.419	6	↓ MOL2 SDF SMILES Flexibase

52418295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[2-[[(2R)-2-methylindolin-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)	3.18	9.41	-39.16	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.6	-100.07	3	3	2	34	286.419	5	↓ MOL2 SDF SMILES Flexibase

52418296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[2-[[(2S)-2-methylindolin-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)	3.18	9.28	-38.04	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	9.87	-102.48	3	3	2	34	286.419	5	↓ MOL2 SDF SMILES Flexibase

52418299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-methyl-5-[[(2S)-2-methylindolin-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)	2.73	9.08	-38.89	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52418300

Analogs

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Popular Name: N-methyl-1-[2-methyl-5-[[(2R)-2-methylindolin-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)	2.73	9.07	-38.51	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52418301

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-methyl-5-[[(2S)-2-methylin…

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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	9.94	-38.08	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[2-methyl-5-[[(2R)-2-methylin…

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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	9.92	-37.62	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(2R)-2-methylind…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.42	-40.68	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52418304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine N-methyl-1-[5-[[(2S)-2-methylind…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	8.41	-40.59	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52418305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(2S)-2-methylindolin-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	9.28	-39.66	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52418306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[5-[[(2R)-2-methylindolin-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	9.27	-39.74	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52418307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[(2S)-2-methylindolin-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)	3.69	10.03	-40.53	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52418308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[(2R)-2-methylindolin-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)	3.69	10.02	-40.58	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52418309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[(2R)-2-methylindolin-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)	3.49	9.79	-38.17	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[(2S)-2-methylindolin-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)	3.49	9.78	-38.16	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine [5-[[(2R)-2-methylindolin-1-yl]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)	2.44	6.54	-46.18	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52418314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine [5-[[(2S)-2-methylindolin-1-yl]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)	2.44	6.53	-46.15	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52418315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(2S)-2-methylindol…

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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)	2.35	7.21	-44.19	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52418316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-methyl-5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [2-methyl-5-[[(2R)-2-methylindol…

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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)	2.35	7.2	-43.65	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52418317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [2-[[(2R)-2-methylindolin-1-yl]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)	2.13	6.17	-48.05	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.81	-4.62	2	3	0	42	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.53	-106.14	4	3	2	45	244.338	3	↓ MOL2 SDF SMILES Flexibase

52418318

Analogs

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Popular Name: [2-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [2-[[(2S)-2-methylindolin-1-yl]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)	2.13	6.38	-49.29	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.25	-5.3	2	3	0	42	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	6.42	-106.63	4	3	2	45	244.338	3	↓ MOL2 SDF SMILES Flexibase

52418347

Analogs

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Popular Name: [3-methyl-5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine [3-methyl-5-[[(2S)-2-methylindol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.17	-46.6	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52418348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-methyl-5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methanamine [3-methyl-5-[[(2R)-2-methylindol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	7.16	-46.7	3	3	1	44	257.357	3	↓ MOL2 SDF SMILES Flexibase

52418357

Analogs

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Popular Name: [5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [5-[[(2R)-2-methylindolin-1-yl]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)	2.13	6.38	-44.64	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52418358

Analogs

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Popular Name: [5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine [5-[[(2S)-2-methylindolin-1-yl]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)	2.13	6.37	-45.05	3	3	1	44	243.33	3	↓ MOL2 SDF SMILES Flexibase

52418359

Analogs

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Popular Name: N-methyl-1-[5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[5-[[(2R)-2-methylind…

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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)	2.50	8.25	-39.57	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52418360

Analogs

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Popular Name: N-methyl-1-[5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methanamine N-methyl-1-[5-[[(2S)-2-methylind…

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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)	2.50	8.24	-39.92	2	3	1	33	257.357	4	↓ MOL2 SDF SMILES Flexibase

52418361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(2S)-2-methylindolin-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)	2.88	9.12	-37.75	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52418362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]ethanamine N-[[5-[[(2R)-2-methylindolin-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)	2.88	9.1	-37.46	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase

52418363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[5-[[(2S)-2-methylindolin-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)	3.38	9.87	-38.55	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52418364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-1-amine N-[[5-[[(2R)-2-methylindolin-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)	3.38	9.85	-38.27	2	3	1	33	285.411	6	↓ MOL2 SDF SMILES Flexibase

52418365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2R)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[(2R)-2-methylindolin-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)	3.18	9.63	-37.32	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S)-2-methylindolin-1-yl]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[(2S)-2-methylindolin-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)	3.18	9.62	-37.62	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-[[(2S)-2-methylindolin-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)	3.19	9.04	-40.87	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52418410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-[[(2R)-2-methylindolin-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)	3.19	9.03	-40.94	2	3	1	33	271.384	4	↓ MOL2 SDF SMILES Flexibase

52418411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-5-[[(2S)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[3-methyl-5-[[(2S)-2-methylin…

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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	9.9	-39.77	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52418412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-methyl-5-[[(2R)-2-methylindolin-1-yl]methyl]-2-furyl]methyl]ethanamine N-[[3-methyl-5-[[(2R)-2-methylin…

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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	9.89	-39.91	2	3	1	33	285.411	5	↓ MOL2 SDF SMILES Flexibase

52420256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(indolin-1-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[2-(indolin-1-ylmethyl)-3-fury…

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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)	2.17	7.45	-45.29	2	3	1	33	243.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.84	-106.62	3	3	2	34	244.338	4	↓ MOL2 SDF SMILES Flexibase

52420257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(indolin-1-ylmethyl)-3-furyl]methyl]ethanamine N-[[2-(indolin-1-ylmethyl)-3-fur…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	8.32	-44.2	2	3	1	33	257.357	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	8.71	-106.86	3	3	2	34	258.365	5	↓ MOL2 SDF SMILES Flexibase

52420258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(indolin-1-ylmethyl)-3-furyl]methyl]propan-1-amine N-[[2-(indolin-1-ylmethyl)-3-fur…

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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)	3.05	9.07	-45.1	2	3	1	33	271.384	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	9.46	-108.84	3	3	2	34	272.392	6	↓ MOL2 SDF SMILES Flexibase

52420259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(indolin-1-ylmethyl)-3-furyl]methyl]propan-2-amine N-[[2-(indolin-1-ylmethyl)-3-fur…

Find On: PubMed — Wikipedia — Google

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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	8.84	-42.64	2	3	1	33	271.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.23	-106.47	3	3	2	34	272.392	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44622
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 = 44622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44622&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": "44622"        

    });
</script>

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