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)	1.90	7.84	-91.01	3	4	2	40	294.439	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.39	-40.34	2	4	1	38	293.431	10	↓ MOL2 SDF SMILES Flexibase

62033033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N,2-dimethyl-aniline 4-[(cyclopropylamino)methyl]-N-(…

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)	2.60	8.62	-37.34	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

62033041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N,3-dimethyl-aniline 4-[(cyclopropylamino)methyl]-N-(…

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)	2.60	7.78	-35.28	2	3	1	29	263.405	8	↓ MOL2 SDF SMILES Flexibase

62033054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-aniline 3-chloro-2-[(cyclopropylamino)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)	2.80	8.42	-32.94	2	3	1	29	283.823	8	↓ MOL2 SDF SMILES Flexibase

62033061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-aniline 4-[(cyclopropylamino)methyl]-N-(…

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)	2.22	7.16	-35.83	2	3	1	29	249.378	8	↓ MOL2 SDF SMILES Flexibase

62033067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-aniline 2-[(cyclopropylamino)methyl]-N-(…

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)	2.17	7.79	-36.47	2	3	1	29	249.378	8	↓ MOL2 SDF SMILES Flexibase

62033073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclopropylamino)methyl]-2-fluoro-N-(3-methoxypropyl)-N-methyl-aniline 4-[(cyclopropylamino)methyl]-2-f…

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)	2.31	7.58	-42.3	2	3	1	29	267.368	8	↓ MOL2 SDF SMILES Flexibase

62033078

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-aniline 5-bromo-2-[(cyclopropylamino)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)	2.96	8.42	-41.16	2	3	1	29	328.274	8	↓ MOL2 SDF SMILES Flexibase

62033104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(cyclopropylamino)methyl]-4-fluoro-N-(3-methoxypropyl)-N-methyl-aniline 2-[(cyclopropylamino)methyl]-4-f…

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)	2.31	7.86	-39.32	2	3	1	29	267.368	8	↓ MOL2 SDF SMILES Flexibase

35366518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-carbamoyl-propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	0.25	2.92	-47.29	6	6	1	103	277.348	5	↓ MOL2 SDF SMILES Flexibase

35366519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-propyl-propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	1.86	5.9	-34.63	4	4	1	60	276.404	7	↓ MOL2 SDF SMILES Flexibase

35366520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-propyl-propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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)	1.86	6.36	-30.97	4	4	1	60	276.404	7	↓ MOL2 SDF SMILES Flexibase

35366521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-(methylcarbamoyl)propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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)	0.63	4.39	-45.88	5	6	1	89	291.375	5	↓ MOL2 SDF SMILES Flexibase

35366522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-(methylcarbamoyl)propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	0.63	4.33	-47.1	5	6	1	89	291.375	5	↓ MOL2 SDF SMILES Flexibase

35366525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-isobutyl-propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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	6.64	-34.71	4	4	1	60	290.431	7	↓ MOL2 SDF SMILES Flexibase

35366526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-isobutyl-propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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	6.57	-33.48	4	4	1	60	290.431	7	↓ MOL2 SDF SMILES Flexibase

35366527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-tert-butyl-propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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)	2.16	6.37	-32.65	4	4	1	60	290.431	6	↓ MOL2 SDF SMILES Flexibase

35366528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-tert-butyl-propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	2.16	6.56	-31.43	4	4	1	60	290.431	6	↓ MOL2 SDF SMILES Flexibase

35366529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-(2-methoxyethyl)propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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)	0.96	4.14	-33.34	4	5	1	69	292.403	8	↓ MOL2 SDF SMILES Flexibase

35366530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N-(2-methoxyethyl)propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	0.96	4.21	-34.07	4	5	1	69	292.403	8	↓ MOL2 SDF SMILES Flexibase

35366531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N,N-dimethyl-propanamide (2S)-2-[(2-aminophenyl)methyl-cy…

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)	0.78	6.21	-31.29	3	4	1	51	262.377	5	↓ MOL2 SDF SMILES Flexibase

35366532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-aminophenyl)methyl-cyclopropyl-amino]-N,N-dimethyl-propanamide (2R)-2-[(2-aminophenyl)methyl-cy…

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)	0.78	6.23	-31.68	3	4	1	51	262.377	5	↓ MOL2 SDF SMILES Flexibase

35366533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclopropyl-[(1R)-1-methylpropyl]amino]methyl]aniline 2-[[cyclopropyl-[(1R)-1-methylpr…

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)	2.75	7.22	-28.95	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase

35366534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclopropyl-[(1S)-1-methylpropyl]amino]methyl]aniline 2-[[cyclopropyl-[(1S)-1-methylpr…

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)	2.75	7.64	-27.95	3	2	1	30	219.352	5	↓ MOL2 SDF SMILES Flexibase

62034583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-3-[3-methoxypropyl(methyl)amino]-2-phenyl-propanenitrile (2R)-2-(cyclopropylamino)-3-[3-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)	2.19	7.15	-44	2	4	1	49	288.415	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.24	-5.71	1	4	0	48	287.407	9	↓ MOL2 SDF SMILES Flexibase

62034584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-3-[3-methoxypropyl(methyl)amino]-2-phenyl-propanenitrile (2S)-2-(cyclopropylamino)-3-[3-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)	2.19	7.7	-39.25	2	4	1	49	288.415	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	5.6	-7.07	1	4	0	48	287.407	9	↓ MOL2 SDF SMILES Flexibase

45413201

Analogs

32108420
32108421
32108427
32110474

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-N-cyclopropyl-acetamide N-[(4-chlorophenyl)methyl]-N-cyc…

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)	2.15	7.37	-7.4	0	2	0	20	223.703	3	↓ MOL2 SDF SMILES Flexibase

45413586

Analogs

32128727
32130456
32130458

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-bromophenyl)methyl]-N-cyclopropyl-acetamide N-[(3-bromophenyl)methyl]-N-cycl…

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)	2.25	7.5	-6.4	0	2	0	20	268.154	3	↓ MOL2 SDF SMILES Flexibase

45413598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide N-cyclopropyl-N-[(2,4-difluoroph…

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)	1.72	6.99	-5.54	0	2	0	20	225.238	3	↓ MOL2 SDF SMILES Flexibase

45413647

Analogs

32099967

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-[(3-fluorophenyl)methyl]acetamide N-cyclopropyl-N-[(3-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)	1.61	6.95	-6.77	0	2	0	20	207.248	3	↓ MOL2 SDF SMILES Flexibase

35368038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chloro-5-nitro-phenyl)methyl]cyclopropanamine N-[(2-chloro-5-nitro-phenyl)meth…

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)	2.43	7.16	-41.46	2	4	1	62	227.671	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	5.84	-4.26	1	4	0	58	226.663	4	↓ MOL2 SDF SMILES Flexibase

45414224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-(m-tolylmethyl)acetamide N-cyclopropyl-N-(m-tolylmethyl)a…

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)	1.89	7.25	-8.17	0	2	0	20	203.285	3	↓ MOL2 SDF SMILES Flexibase

45414272

Analogs

32114312
32126464
32128168
32128169
32160004

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-[(4-ethylphenyl)methyl]acetamide N-cyclopropyl-N-[(4-ethylphenyl)…

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)	2.38	8.03	-7.97	0	2	0	20	217.312	4	↓ MOL2 SDF SMILES Flexibase

45414447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	2.93	8.27	-9.68	1	5	0	59	350.434	9	↓ MOL2 SDF SMILES Flexibase

62036007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[2-[3-methoxypropyl(methyl)amino]ethoxy]phenyl]methyl]cyclopropanamine N-[[2-[2-[3-methoxypropyl(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)	2.16	8.18	-96.25	3	4	2	40	294.439	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.83	-32.38	2	4	1	38	293.431	11	↓ MOL2 SDF SMILES Flexibase

62036012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[2-[3-methoxypropyl(methyl)amino]ethoxy]phenyl]methyl]cyclopropanamine N-[[3-[2-[3-methoxypropyl(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)	2.18	8.13	-85.76	3	4	2	40	294.439	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.78	-37.1	2	4	1	38	293.431	11	↓ MOL2 SDF SMILES Flexibase

62036020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[3-methoxypropyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine N-[[3-[[3-methoxypropyl(methyl)a…

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)	1.90	8.35	-94.62	3	3	2	30	264.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	6.02	-37.86	2	3	1	29	263.405	9	↓ MOL2 SDF SMILES Flexibase

62036095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine N-[[2-[[3-methoxypropyl(methyl)a…

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)	1.87	8.38	-108.06	3	3	2	30	264.413	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	6.42	-36.07	2	3	1	29	263.405	9	↓ MOL2 SDF SMILES Flexibase

62036131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[2-[3-methoxypropyl(methyl)amino]ethoxy]phenyl]methyl]cyclopropanamine N-[[4-[2-[3-methoxypropyl(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)	2.20	8.13	-84.07	3	4	2	40	294.439	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.78	-39.69	2	4	1	38	293.431	11	↓ MOL2 SDF SMILES Flexibase

62037875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-benzenesulfonamide 4-[(cyclopropylamino)methyl]-N-(…

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)	1.43	4.7	-51.9	2	5	1	63	313.443	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.41	-10.21	1	5	0	59	312.435	9	↓ MOL2 SDF SMILES Flexibase

35624723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)propyl]cyclopropanamine N-[(1S)-1-(2,4-dichlorophenyl)pr…

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)	3.31	8.21	-36.97	2	1	1	17	245.173	4	↓ MOL2 SDF SMILES Flexibase

35624725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)propyl]cyclopropanamine N-[(1R)-1-(2,4-dichlorophenyl)pr…

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)	3.31	8.08	-36.66	2	1	1	17	245.173	4	↓ MOL2 SDF SMILES Flexibase

35628433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(cyclopropylamino)ethyl]-4-methyl-phenol 2-[(1R)-1-(cyclopropylamino)ethy…

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)	2.79	4.53	-34.59	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase

35628434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(cyclopropylamino)ethyl]-4-methyl-phenol 2-[(1S)-1-(cyclopropylamino)ethy…

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)	2.79	4.55	-35.86	3	2	1	37	192.282	3	↓ MOL2 SDF SMILES Flexibase

52045879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-tert-butoxy-3-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol (2R)-1-tert-butoxy-3-[cyclopropy…

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)	3.48	8.43	-35.73	2	3	1	34	346.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.98	-6.08	1	3	0	33	345.405	9	↓ MOL2 SDF SMILES Flexibase

52045881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol (2S)-1-tert-butoxy-3-[cyclopropy…

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)	3.48	8.67	-35.1	2	3	1	34	346.413	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.46	-7.18	1	3	0	33	345.405	9	↓ MOL2 SDF SMILES Flexibase

52045952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetonitrile 2-[cyclopropyl-[[2-(trifluoromet…

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)	2.74	7.61	-9.05	0	2	0	27	254.255	5	↓ MOL2 SDF SMILES Flexibase

52045970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanenitrile 4-[cyclopropyl-[[2-(trifluoromet…

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	10.66	-44.17	1	2	1	28	283.317	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	9.52	-10.06	0	2	0	27	282.309	7	↓ MOL2 SDF SMILES Flexibase

52046378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxypropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanamine N-(3-methoxypropyl)-N-[[2-(trifl…

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)	3.21	9.23	-32.07	1	2	1	14	288.333	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	8.13	-5.08	0	2	0	12	287.325	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4180
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = b0843570-1341-4716-80d1-109eece9b7b6

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 = 4180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4180&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": "4180"        

    });
</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