ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54824293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclopentanecarbonitrile (1S,2R)-2-[[(2S)-tetrahydrofuran…

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)	1.52	4.84	-39.83	2	3	1	50	195.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.86	-8.35	1	3	0	45	194.278	3	↓ MOL2 SDF SMILES Flexibase

54824294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclopentanecarbonitrile (1R,2R)-2-[[(2S)-tetrahydrofuran…

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)	1.52	4.72	-43.84	2	3	1	50	195.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.53	-7.56	1	3	0	45	194.278	3	↓ MOL2 SDF SMILES Flexibase

54824295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclopentanecarbonitrile (1S,2S)-2-[[(2S)-tetrahydrofuran…

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)	1.52	4.72	-42.78	2	3	1	50	195.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.44	-5.62	1	3	0	45	194.278	3	↓ MOL2 SDF SMILES Flexibase

54824296

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]cyclopentanecarbonitrile (1R,2S)-2-[[(2S)-tetrahydrofuran…

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)	1.52	4.84	-43.14	2	3	1	50	195.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.68	-9.61	1	3	0	45	194.278	3	↓ MOL2 SDF SMILES Flexibase

54825173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1S)-1-[(2S)-tetrahy…

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)	1.85	5.4	-36.85	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.42	-6.87	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54825174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1R)-1-[(2S)-tetrahy…

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)	1.85	5.33	-36.37	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.3	-7.97	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54825175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1S)-1-[(2R)-tetrahy…

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)	1.85	5.38	-35.93	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.16	-8.22	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54825176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1R)-1-[(2R)-tetrahy…

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)	1.85	5.57	-35.97	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	4.86	-6.95	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

52444862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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)	0.91	4.94	-94.55	4	3	2	41	214.353	4	↓ MOL2 SDF SMILES Flexibase

52444863

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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)	0.91	4.67	-93.57	4	3	2	41	214.353	4	↓ MOL2 SDF SMILES Flexibase

52444947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2R,5S)-5-(methylam…

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	6.74	-89.55	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

52444949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2R,5R)-5-(methylam…

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	6.53	-88.88	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

52444951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2S,5S)-5-(methylam…

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	6.8	-89.89	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

52444953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2S,5R)-5-(methylam…

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	6.75	-90.19	3	3	2	30	228.38	5	↓ MOL2 SDF SMILES Flexibase

52444955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5S)-5-(ethylaminomethyl)…

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)	1.91	7.6	-89.3	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52444957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5R)-5-(ethylaminomethyl)…

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)	1.91	7.38	-88.51	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52444959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5S)-5-(ethylaminomethyl)…

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)	1.91	7.3	-88.34	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52444961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5R)-5-(ethylaminomethyl)…

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)	1.91	7.26	-88.32	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52444963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2R,5S)-5-(propylam…

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)	2.42	8.36	-90.99	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52444965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2R,5R)-5-(propylam…

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)	2.42	8.44	-91.67	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52444966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2S,5S)-5-(propylam…

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)	2.42	8.05	-89.9	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52444968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2S,5R)-5-(propylam…

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)	2.42	8.02	-89.86	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52444970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5S)-5-[(isopropylamino)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)	2.56	8.12	-88.58	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52444972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5R)-5-[(isopropylamino)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)	2.56	7.92	-88.03	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52444974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5S)-5-[(isopropylamino)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)	2.56	7.82	-87.62	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52444976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5R)-5-[(isopropylamino)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)	2.56	7.8	-87.73	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52444982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5S)-5-[(tert-butylamino)…

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)	3.07	8.55	-88.04	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52444984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5R)-5-[(tert-butylamino)…

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)	3.07	8.34	-87.28	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52444985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5S)-5-[(tert-butylamino)…

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)	3.07	8.25	-87.01	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52444988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5R)-5-[(tert-butylamino)…

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)	3.07	8.55	-88.5	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

52444990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5S)-5-[(isobutylamino)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)	2.66	9.04	-91.55	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52444992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,5R)-5-[(isobutylamino)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)	2.66	9.12	-92.33	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52444994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5S)-5-[(isobutylamino)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)	2.66	8.75	-90.46	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52444996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(isobutylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,5R)-5-[(isobutylamino)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)	2.66	8.7	-90.43	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52457780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-ethyl-cyclopentanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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)	1.28	5.36	-93.29	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase

52457782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-ethyl-cyclopentanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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)	1.28	5.06	-93.21	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase

52475576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5R)-5-(methylami…

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)	2.27	6.83	-87.7	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52475578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5R)-5-(methylami…

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)	2.27	7.32	-89.52	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

52475579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5S)-5-(ethylamin…

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)	2.29	8.08	-88.5	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52475581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5R)-5-(ethylamin…

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)	2.29	8.08	-88.55	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52475582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5S)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5S)-5-(ethylamin…

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)	2.29	7.68	-87.82	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52475584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5R)-5-(ethylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5R)-5-(ethylamin…

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)	2.29	7.64	-87.77	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

52475585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5S)-5-(propylami…

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	8.83	-90.1	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

52475587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5R)-5-(propylami…

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	8.83	-90.19	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

52475588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5S)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5S)-5-(propylami…

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	8.83	-90.2	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

52475589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5R)-5-(propylaminomethyl)tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5R)-5-(propylami…

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	8.39	-89.37	3	3	2	30	270.461	8	↓ MOL2 SDF SMILES Flexibase

52475590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2S,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2S,5R)-5-[(isopropy…

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)	2.94	8.21	-86.67	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52475591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(2R,5R)-5-[(isopropylamino)methyl]tetrahydrofuran-2-yl]methyl]cyclopentanamine N-ethyl-N-[[(2R,5R)-5-[(isopropy…

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)	2.94	8.7	-88.5	3	3	2	30	270.461	7	↓ MOL2 SDF SMILES Flexibase

52475594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-ethyl-cyclopentanamine N-[[(2S,5R)-5-[(tert-butylamino)…

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)	3.45	9.03	-86.9	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

52475596

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[(tert-butylamino)methyl]tetrahydrofuran-2-yl]methyl]-N-ethyl-cyclopentanamine N-[[(2R,5R)-5-[(tert-butylamino)…

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)	3.45	9.1	-88	3	3	2	30	284.488	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156158
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 = 156158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156158&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": "156158"        

    });
</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