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)	1.46	4.03	-11.1	2	5	0	63	311.385	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	5.41	-44.4	3	5	1	68	312.393	6	↓ MOL2 SDF SMILES Flexibase

67712788

Analogs

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Popular Name: (2R)-2-amino-3-(1H-indol-3-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide (2R)-2-amino-3-(1H-indol-3-yl)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	6.88	-96	6	6	2	92	325.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	6.11	-16.06	4	6	0	89	323.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	6.43	-54.41	5	6	1	90	324.408	4	↓ MOL2 SDF SMILES Flexibase

66995397

Analogs

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Popular Name: N-[(1R)-2-[N'-(4-ethylbenzoyl)hydrazino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]acetamide N-[(1R)-2-[N'-(4-ethylbenzoyl)hy…

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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	7.9	-15.97	4	7	0	103	392.459	7	↓ MOL2 SDF SMILES Flexibase

65624112

Analogs

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Popular Name: (3R)-N3-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]piperidine-1,3-dicarboxamide (3R)-N3-[2-(1,3-benzodioxol-5-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)	2.16	3.59	-13.86	3	7	0	94	347.415	4	↓ MOL2 SDF SMILES Flexibase

60213027

Analogs

60213028

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Popular Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]-3-[(1S)-1-phenylethyl]urea 1-[2-(2,3-dihydro-1,4-benzodioxi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	7.87	-11.64	2	5	0	60	354.45	5	↓ MOL2 SDF SMILES Flexibase

58406271

Analogs

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Popular Name: (3R)-1-acetyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]piperidine-3-carboxamide (3R)-1-acetyl-N-[2-(2,3-dihydro-…

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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)	1.87	6.62	-16.81	1	6	0	68	360.454	4	↓ MOL2 SDF SMILES Flexibase

58378426

Analogs

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Popular Name: (3R)-1-acetyl-N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]piperidine-3-carboxamide (3R)-1-acetyl-N-[2-(1,3-benzodio…

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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	6.13	-16.74	1	6	0	68	346.427	4	↓ MOL2 SDF SMILES Flexibase

58195952

Analogs

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Popular Name: N-[2-(benzimidazol-1-yl)ethyl]-3-(1,3-benzodioxol-5-yl)propanamide N-[2-(benzimidazol-1-yl)ethyl]-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)	2.82	8.35	-19.1	1	6	0	65	337.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.83	-44.73	2	6	1	67	338.387	6	↓ MOL2 SDF SMILES Flexibase

58164050

Analogs

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Popular Name: N-[(1R)-2-[N'-(2-fluorobenzoyl)hydrazino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]acetamide N-[(1R)-2-[N'-(2-fluorobenzoyl)h…

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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)	1.42	6.54	-19.15	4	7	0	103	382.395	6	↓ MOL2 SDF SMILES Flexibase

58162557

Analogs

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Popular Name: (2R)-2-acetamido-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-[5-(difluorom…

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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)	1.19	6.03	-24.52	3	7	0	100	379.392	6	↓ MOL2 SDF SMILES Flexibase

57576093

Analogs

4260190

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Popular Name: (2R)-2-acetamido-3-(1H-indol-3-yl)-N-(3-oxo-3-pyrrolidin-1-yl-propyl)propanamide (2R)-2-acetamido-3-(1H-indol-3-y…

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PubChem
- 52459051
- 51181749

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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)	0.53	6.28	-25.23	3	7	0	94	370.453	7	↓ MOL2 SDF SMILES Flexibase

57480439

Analogs

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Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]a 2-(3,4-dihydro-2H-1,5-benzodioxe…

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PubChem
- 52452013
- 51173980

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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)	2.40	7.02	-15.14	1	6	0	66	387.457	5	↓ MOL2 SDF SMILES Flexibase

57465484

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-1-(5-methyl-2-furyl)ethyl]acetamide 2-(2,3-dihydro-1,4-benzodioxin-6…

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PubChem
- 51187926

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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)	2.42	6.67	-12.25	1	5	0	61	333.409	5	↓ MOL2 SDF SMILES Flexibase

57465363

Analogs

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Popular Name: (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(5-methyl-2-furyl)ethyl]prop-2-enamide (E)-3-(2,3-dihydro-1,4-benzodiox…

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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)	2.71	6.72	-10.76	1	5	0	61	313.353	4	↓ MOL2 SDF SMILES Flexibase

57372998

Analogs

21001209

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Popular Name: N-[(1R)-1-(1H-indol-3-ylmethyl)-2-oxo-2-[N'-(pyridine-2-carbonyl)hydrazino]ethyl]acetamide N-[(1R)-1-(1H-indol-3-ylmethyl)-…

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PubChem
- 52438735
- 51160850

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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)	0.13	4.8	-18.11	4	8	0	116	365.393	6	↓ MOL2 SDF SMILES Flexibase

48324531

Analogs

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Popular Name: N-[(E)-2-naphthylmethyleneamino]quinoline-2-carboxamide N-[(E)-2-naphthylmethyleneamino]…

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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)	4.36	9.65	-13.88	1	4	0	54	325.371	3	↓ MOL2 SDF SMILES Flexibase

48090280

Analogs

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Popular Name: (2R)-2-acetamido-3-(1H-indol-3-yl)-N-(2-morpholinoethyl)propanamide (2R)-2-acetamido-3-(1H-indol-3-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)	0.38	3.22	-16.62	3	7	0	86	358.442	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	5.49	-50.57	4	7	1	88	359.45	7	↓ MOL2 SDF SMILES Flexibase

47741941

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-3-(2-furyl)-1-methyl-propyl]acetamide 2-(2,3-dihydro-1,4-benzodioxin-6…

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PubChem
- 51182233

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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	7.58	-15.21	1	5	0	61	347.436	7	↓ MOL2 SDF SMILES Flexibase

46869832

Analogs

46869830

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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)	2.38	8.19	-20.05	3	7	0	100	379.416	7	↓ MOL2 SDF SMILES Flexibase

43942909

Analogs

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Popular Name: (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(piperidine-1-carbonyl)-1-piperidyl]prop-2-en-1-one (E)-3-(2,3-dihydro-1,4-benzodiox…

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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)	2.56	9.12	-19.86	0	6	0	59	384.476	3	↓ MOL2 SDF SMILES Flexibase

43761236

Analogs

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Popular Name: N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide N-[(E)-1,3-benzodioxol-5-ylmethy…

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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)	1.97	5.8	-14.81	1	7	0	78	312.329	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	6.24	-40.36	2	7	1	79	313.337	3	↓ MOL2 SDF SMILES Flexibase

43761213

Analogs

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Popular Name: N-[(E)-(4-methoxyphenyl)methyleneamino]-8-(methylamino)imidazo[1,2-a]pyrazine-2-carboxamide N-[(E)-(4-methoxyphenyl)methylen…

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TimTec
- ST50540818

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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)	1.84	5.08	-15.27	2	8	0	93	324.344	5	↓ MOL2 SDF SMILES Flexibase

42757459

Analogs

29951646

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Popular Name: 3-methyl-N-[3-(pyrimidin-2-ylamino)propyl]benzo[g]benzofuran-2-carboxamide 3-methyl-N-[3-(pyrimidin-2-ylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	9.43	-13.14	2	6	0	80	360.417	6	↓ MOL2 SDF SMILES Flexibase

42524095

Analogs

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Popular Name: (2R)-2-acetamido-N-(9H-fluoren-2-yl)-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-(9H-fluoren-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	11.64	-17.99	3	5	0	74	409.489	5	↓ MOL2 SDF SMILES Flexibase

40766118

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(7-methylindazol-1-yl)propanamide N-[2-(1,3-benzodioxol-5-yl)ethyl…

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PubChem
- 52004938

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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)	3.17	7.24	-14.91	1	6	0	65	351.406	6	↓ MOL2 SDF SMILES Flexibase

40760001

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloroindazol-1-yl)propanamide N-[2-(1,3-benzodioxol-5-yl)ethyl…

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PubChem
- 52003182

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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	7.33	-14.57	1	6	0	65	371.824	6	↓ MOL2 SDF SMILES Flexibase

40759616

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloroindazol-1-yl)propanamide N-[2-(1,3-benzodioxol-5-yl)ethyl…

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PubChem
- 52002988

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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	7.41	-14.48	1	6	0	65	371.824	6	↓ MOL2 SDF SMILES Flexibase

40758459

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-methylindazol-1-yl)propanamide N-[2-(1,3-benzodioxol-5-yl)ethyl…

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PubChem
- 52002406

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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)	3.17	7.55	-14.91	1	6	0	65	351.406	6	↓ MOL2 SDF SMILES Flexibase

40758073

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-indazol-1-yl-propanamide N-[2-(1,3-benzodioxol-5-yl)ethyl…

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PubChem
- 52002212

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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)	2.77	6.92	-14.99	1	6	0	65	337.379	6	↓ MOL2 SDF SMILES Flexibase

40115856

Analogs

40115854

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Popular Name: (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(1,3-benzothiazol-2-yl)piperidine-3-carbohydrazide (3R)-N'-(1,3-benzodioxole-5-carb…

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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)	3.16	7.3	-15.42	2	8	0	93	424.482	4	↓ MOL2 SDF SMILES Flexibase

40020024

Analogs

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Popular Name: (2R)-2-acetamido-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-(4,6-dimethyl…

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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)	3.56	9.7	-18	3	6	0	87	406.511	5	↓ MOL2 SDF SMILES Flexibase

40020010

Analogs

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Popular Name: (2R)-2-acetamido-3-(1H-indol-3-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (2R)-2-acetamido-3-(1H-indol-3-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)	2.79	7.98	-21.37	3	7	0	96	408.483	6	↓ MOL2 SDF SMILES Flexibase

40020004

Analogs

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Popular Name: (2R)-2-acetamido-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-(6-ethyl-1,3-…

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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)	3.65	10.11	-21.24	3	6	0	87	406.511	6	↓ MOL2 SDF SMILES Flexibase

40019995

Analogs

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Popular Name: (2R)-2-acetamido-3-(1H-indol-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (2R)-2-acetamido-3-(1H-indol-3-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	9.33	-21.78	3	6	0	87	392.484	5	↓ MOL2 SDF SMILES Flexibase

40018289

Analogs

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Popular Name: (2R)-2-acetamido-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(1H-indol-3-yl)propanamide (2R)-2-acetamido-N-[2-(5-chloro-…

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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)	2.62	8.23	-20.57	3	7	0	92	441.915	7	↓ MOL2 SDF SMILES Flexibase

40009592

Analogs

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Popular Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide N-[2-(1,3-benzodioxol-5-yl)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)	1.48	6.63	-18.11	1	7	0	82	365.389	6	↓ MOL2 SDF SMILES Flexibase

39580799

Analogs

6436933
6436934

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Popular Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide 2-(3,4-dihydro-2H-1,5-benzodioxe…

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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)	4.13	9.99	-12.87	1	4	0	48	371.502	6	↓ MOL2 SDF SMILES Flexibase

38958555

Analogs

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Popular Name: (2R)-2-amino-3-(1H-indol-3-yl)-N-phenethyl-propanamide (2R)-2-amino-3-(1H-indol-3-yl)-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.04	6.21	-47.43	5	4	1	73	308.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.89	-10.84	4	4	0	71	307.397	6	↓ MOL2 SDF SMILES Flexibase

37859016

Analogs

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Popular Name: 2-amino-5-phenyl-N'-[(3,4,5-trimethoxyphenyl)methylene]-3-thiophenecarbohydrazide 2-amino-5-phenyl-N'-[(3,4,5-trim…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	7.39	-14.78	2	7	93	411.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	6.9	-16.07	3	7	95	411.483	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.24	-22.91	2	7	93	411.483	7	↓ MOL2 SDF SMILES Flexibase

36758675

Analogs

36758677

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Popular Name: N-[(1S)-1-(4-bromophenyl)propyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide N-[(1S)-1-(4-bromophenyl)propyl]…

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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	-12.47	1	4	0	48	422.344	6	↓ MOL2 SDF SMILES Flexibase

36725446

Analogs

36725445

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]acetamide 2-(2,3-dihydro-1,4-benzodioxin-6…

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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)	3.77	8.95	-12.8	1	4	0	48	357.475	5	↓ MOL2 SDF SMILES Flexibase

36701106

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1S)-1-(4-pyridyl)ethyl]acetamide 2-(2,3-dihydro-1,4-benzodioxin-6…

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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)	1.65	5.98	-14.7	1	5	0	60	330.409	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.44	-48.91	2	5	1	62	331.417	5	↓ MOL2 SDF SMILES Flexibase

36398394

Analogs

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Popular Name: (2R)-2-acetamido-3-(1H-indol-3-yl)-N-[4-(2,4,5-trimethylphenyl)thiazol-2-yl]propanamide (2R)-2-acetamido-3-(1H-indol-3-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)	4.13	11.61	-16.51	3	6	0	87	446.576	6	↓ MOL2 SDF SMILES Flexibase