Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ocrabbou3rbmg44bv1b1deolk4, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(cyclobutylmethylamino)cyclohexanecarbonitrile (1R,2S)-2-(cyclobutylmethylamino…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.72 -45.66 2 2 1 40 193.314 3 ↓
Hi High (pH 8-9.5) 2.70 5.64 -6.87 1 2 0 36 192.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(cyclobutylmethylamino)cyclohexanecarbonitrile (1R,2R)-2-(cyclobutylmethylamino…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.94 -41.39 2 2 1 40 193.314 3 ↓
Hi High (pH 8-9.5) 2.70 5.91 -5.4 1 2 0 36 192.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(cyclobutylmethylamino)cyclohexanecarbonitrile (1S,2S)-2-(cyclobutylmethylamino…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.94 -41.66 2 2 1 40 193.314 3 ↓
Hi High (pH 8-9.5) 2.70 5.74 -3.7 1 2 0 36 192.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(cyclobutylmethylamino)cyclohexanecarbonitrile (1S,2R)-2-(cyclobutylmethylamino…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 6.72 -46.03 2 2 1 40 193.314 3 ↓
Hi High (pH 8-9.5) 2.70 5.62 -5.36 1 2 0 36 192.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-(aminomethyl)-5-tert-butyl-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1R,2R,5R)-2-(aminomethyl)-5-ter…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 8.28 -115.4 4 2 2 32 268.489 5 ↓
Hi High (pH 8-9.5) 3.29 6.43 -44.07 3 2 1 31 267.481 5 ↓
Hi High (pH 8-9.5) 3.29 7.9 -32.69 3 2 1 30 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-(aminomethyl)-5-tert-butyl-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1R,2R,5S)-2-(aminomethyl)-5-ter…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 7.4 -114.61 4 2 2 32 268.489 5 ↓
Hi High (pH 8-9.5) 3.29 6.57 -44.23 3 2 1 31 267.481 5 ↓
Hi High (pH 8-9.5) 3.29 7.02 -33.77 3 2 1 30 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-(aminomethyl)-5-tert-butyl-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1R,2S,5R)-2-(aminomethyl)-5-ter…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 8.28 -115.44 4 2 2 32 268.489 5 ↓
Hi High (pH 8-9.5) 3.29 7.91 -34.35 3 2 1 30 267.481 5 ↓
Hi High (pH 8-9.5) 3.29 6.45 -42.46 3 2 1 31 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-(aminomethyl)-5-tert-butyl-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1R,2S,5S)-2-(aminomethyl)-5-ter…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 8.39 -108.74 4 2 2 32 268.489 5 ↓
Hi High (pH 8-9.5) 3.29 6.87 -45.4 3 2 1 31 267.481 5 ↓
Hi High (pH 8-9.5) 3.29 8.03 -33.32 3 2 1 30 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1R,2R)-2-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 6.37 -109.14 4 2 2 32 212.381 4 ↓
Hi High (pH 8-9.5) 1.96 6 -32.61 3 2 1 30 211.373 4 ↓
Mid Mid (pH 6-8) 1.96 4.54 -42.35 3 2 1 31 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine (1S,2R)-2-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 6.36 -110.89 4 2 2 32 212.381 4 ↓
Hi High (pH 8-9.5) 1.96 5.99 -32.29 3 2 1 30 211.373 4 ↓
Mid Mid (pH 6-8) 1.96 4.59 -43.26 3 2 1 31 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N,5-dimethyl-cyclohexanamine (1R,2R,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.98 -110.9 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 1.97 6.61 -33.07 3 2 1 30 225.4 4 ↓
Hi High (pH 8-9.5) 1.97 5.14 -42.79 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-N,5-dimethyl-cyclohexanamine (1R,2R,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.91 -109.96 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 1.97 5.16 -43.09 3 2 1 31 225.4 4 ↓
Hi High (pH 8-9.5) 1.97 6.55 -31.14 3 2 1 30 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N,5-dimethyl-cyclohexanamine (1R,2S,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.89 -112.46 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 1.97 5.06 -42.24 3 2 1 31 225.4 4 ↓
Hi High (pH 8-9.5) 1.97 6.51 -31.72 3 2 1 30 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-N,5-dimethyl-cyclohexanamine (1R,2S,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.75 -112.43 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 1.97 6.37 -31.4 3 2 1 30 225.4 4 ↓
Hi High (pH 8-9.5) 1.97 4.97 -43.91 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-5-ethyl-N-methyl-cyclohexanamine (1R,2R,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 7.63 -111.85 4 2 2 32 240.435 5 ↓
Hi High (pH 8-9.5) 2.65 5.79 -43.12 3 2 1 31 239.427 5 ↓
Hi High (pH 8-9.5) 2.65 7.26 -33.4 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-5-ethyl-N-methyl-cyclohexanamine (1R,2R,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 6.66 -112.32 4 2 2 32 240.435 5 ↓
Hi High (pH 8-9.5) 2.65 5.86 -43.98 3 2 1 31 239.427 5 ↓
Hi High (pH 8-9.5) 2.65 6.28 -32.69 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-5-ethyl-N-methyl-cyclohexanamine (1R,2S,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 7.62 -113.09 4 2 2 32 240.435 5 ↓
Hi High (pH 8-9.5) 2.65 5.84 -43.63 3 2 1 31 239.427 5 ↓
Hi High (pH 8-9.5) 2.65 7.24 -31.97 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-5-ethyl-N-methyl-cyclohexanamine (1R,2S,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 7.28 -113.65 4 2 2 32 240.435 5 ↓
Hi High (pH 8-9.5) 2.65 5.45 -42.87 3 2 1 31 239.427 5 ↓
Hi High (pH 8-9.5) 2.65 6.9 -31.98 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-5-propyl-cyclohexanamine (1R,2R,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.38 -112.25 4 2 2 32 254.462 6 ↓
Hi High (pH 8-9.5) 3.21 6.55 -43.17 3 2 1 31 253.454 6 ↓
Hi High (pH 8-9.5) 3.21 8.01 -33.48 3 2 1 30 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-5-propyl-cyclohexanamine (1R,2R,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 7.41 -112.86 4 2 2 32 254.462 6 ↓
Hi High (pH 8-9.5) 3.21 6.61 -44.03 3 2 1 31 253.454 6 ↓
Hi High (pH 8-9.5) 3.21 7.04 -32.97 3 2 1 30 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-5-propyl-cyclohexanamine (1R,2S,5R)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.3 -113.42 4 2 2 32 254.462 6 ↓
Hi High (pH 8-9.5) 3.21 6.47 -42.39 3 2 1 31 253.454 6 ↓
Hi High (pH 8-9.5) 3.21 7.92 -32.27 3 2 1 30 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,5S)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-5-propyl-cyclohexanamine (1R,2S,5S)-2-(aminomethyl)-N-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 8.11 -114.34 4 2 2 32 254.462 6 ↓
Hi High (pH 8-9.5) 3.21 6.34 -44.39 3 2 1 31 253.454 6 ↓
Hi High (pH 8-9.5) 3.21 7.74 -32.13 3 2 1 30 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-4-isopropyl-N-methyl-cyclohexanamine 1-(aminomethyl)-N-(cyclobutylmet…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 8.01 -117.13 4 2 2 32 254.462 5 ↓
Mid Mid (pH 6-8) 3.44 6.64 -44.59 3 2 1 31 253.454 5 ↓
Mid Mid (pH 6-8) 3.44 8.29 -27.88 3 2 1 30 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cyclohexanamine 1-(aminomethyl)-N-(cyclobutylmet…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.05 -118.62 4 2 2 32 212.381 4 ↓
Mid Mid (pH 6-8) 2.17 4.09 -40.84 3 2 1 31 211.373 4 ↓
Mid Mid (pH 6-8) 2.17 5.7 -29.85 3 2 1 30 211.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-4-ethyl-N-methyl-cyclohexanamine 1-(aminomethyl)-N-(cyclobutylmet…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.33 -121.37 4 2 2 32 240.435 5 ↓
Mid Mid (pH 6-8) 2.62 5.42 -41.09 3 2 1 31 239.427 5 ↓
Mid Mid (pH 6-8) 2.62 6.83 -28.2 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3-dimethyl-cyclohexanamine (1R,3R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 7.15 -118.2 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.17 6.91 -29.61 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.17 5.62 -43.42 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3-dimethyl-cyclohexanamine (1R,3S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.64 -120.67 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.17 6.3 -30.24 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.17 4.76 -40.89 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3-dimethyl-cyclohexanamine (1S,3R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.75 -120.5 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.17 6.3 -28.14 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.17 4.88 -41.76 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3-dimethyl-cyclohexanamine (1S,3S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.89 -115.31 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.17 6.59 -29.62 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.17 5.54 -44.61 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3,3,5-tetramethyl-cyclohexanamine (1S,5R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 8.12 -17.91 4 2 0 32 254.462 4 ↓
Mid Mid (pH 6-8) 2.83 8.04 0.11 3 2 0 30 253.454 4 ↓
Mid Mid (pH 6-8) 2.83 7.96 -45.26 3 2 1 31 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3,3,5-tetramethyl-cyclohexanamine (1S,5S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 7.68 -120.59 4 2 2 32 254.462 4 ↓
Mid Mid (pH 6-8) 2.83 5.44 -41.31 3 2 1 31 253.454 4 ↓
Mid Mid (pH 6-8) 2.83 7.56 -31.81 3 2 1 30 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3,3,5-tetramethyl-cyclohexanamine (1R,5R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 7.55 -121.19 4 2 2 32 254.462 4 ↓
Mid Mid (pH 6-8) 2.83 5.41 -40.84 3 2 1 31 253.454 4 ↓
Mid Mid (pH 6-8) 2.83 7.14 -29.06 3 2 1 30 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,3,3,5-tetramethyl-cyclohexanamine (1R,5S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 7.99 -23 4 2 0 32 254.462 4 ↓
Mid Mid (pH 6-8) 2.83 7.99 0.24 3 2 0 30 253.454 4 ↓
Mid Mid (pH 6-8) 2.83 8.15 -45.44 3 2 1 31 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,2-dimethyl-cyclohexanamine (1R,2R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.02 -115.43 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.41 6.65 -26.7 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.41 5.97 -39.19 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,2-dimethyl-cyclohexanamine (1R,2S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 6.9 -109.36 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.41 6.62 -27.17 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.41 4.9 -42.82 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,2-dimethyl-cyclohexanamine (1S,2R)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 6.79 -117.12 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.41 4.42 -40.31 3 2 1 31 225.4 4 ↓
Mid Mid (pH 6-8) 2.41 6.61 -26.96 3 2 1 30 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(aminomethyl)-N-(cyclobutylmethyl)-N,2-dimethyl-cyclohexanamine (1S,2S)-1-(aminomethyl)-N-(cyclo…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.41 7.14 -113.94 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.41 5.87 -38.04 3 2 1 31 225.4 4 ↓
Mid Mid (pH 6-8) 2.41 6.73 -27.14 3 2 1 30 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-N,4-dimethyl-cyclohexanamine 1-(aminomethyl)-N-(cyclobutylmet…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 6.89 -115.46 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 1.94 5.53 -44.56 3 2 1 31 225.4 4 ↓
Mid Mid (pH 6-8) 1.94 7.18 -27.11 3 2 1 30 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-4-propyl-cyclohexanamine 1-(aminomethyl)-N-(cyclobutylmet…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 8.3 -116.68 4 2 2 32 254.462 6 ↓
Mid Mid (pH 6-8) 3.18 6.94 -44.61 3 2 1 31 253.454 6 ↓
Mid Mid (pH 6-8) 3.18 8.58 -27.75 3 2 1 30 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N2-(cyclobutylmethyl)-4-isopropyl-N1,N2-dimethyl-cyclohexane-1,2-diamine (1S,2R,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 9.69 -113.22 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 4.07 7.72 -33.31 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N2-(cyclobutylmethyl)-4-isopropyl-N1,N2-dimethyl-cyclohexane-1,2-diamine (1S,2R,4S)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 9.69 -113.15 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 4.07 8.03 -35.31 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N2-(cyclobutylmethyl)-4-isopropyl-N1,N2-dimethyl-cyclohexane-1,2-diamine (1R,2R,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 9.25 -114.98 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 4.07 7.28 -34.18 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N2-(cyclobutylmethyl)-4-isopropyl-N1,N2-dimethyl-cyclohexane-1,2-diamine (1R,2R,4S)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 8.88 -116.03 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 4.07 6.91 -34.57 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-N2-(cyclobutylmethyl)-N1-ethyl-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1R,2S,4S)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 9.71 -33.7 2 2 1 16 267.481 6 ↓
Mid Mid (pH 6-8) 4.44 10.51 -112.84 3 2 2 21 268.489 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-N2-(cyclobutylmethyl)-N1-ethyl-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1S,2S,4S)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.93 -30.21 2 2 1 16 267.481 6 ↓
Mid Mid (pH 6-8) 4.44 9.98 -115.27 3 2 2 21 268.489 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-N2-(cyclobutylmethyl)-N1-ethyl-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1R,2S,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 10.15 -30.63 2 2 1 16 267.481 6 ↓
Mid Mid (pH 6-8) 4.44 10.64 -113.89 3 2 2 21 268.489 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N2-(cyclobutylmethyl)-N1-ethyl-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1S,2S,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.77 -30.24 2 2 1 16 267.481 6 ↓
Mid Mid (pH 6-8) 4.44 9.8 -115.1 3 2 2 21 268.489 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N2-(cyclobutylmethyl)-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1S,2R,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 7.84 -120.83 4 2 2 32 240.435 4 ↓
Hi High (pH 8-9.5) 3.16 7.57 -32.36 3 2 1 30 239.427 4 ↓
Mid Mid (pH 6-8) 3.16 5.75 -38.66 3 2 1 31 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N2-(cyclobutylmethyl)-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1S,2R,4S)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 7.12 -120.39 4 2 2 32 240.435 4 ↓
Hi High (pH 8-9.5) 3.16 7.87 -28.94 3 2 1 30 239.427 4 ↓
Mid Mid (pH 6-8) 3.16 6.15 -40.71 3 2 1 31 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N2-(cyclobutylmethyl)-4-isopropyl-N2-methyl-cyclohexane-1,2-diamine (1R,2R,4R)-N2-(cyclobutylmethyl)…

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 7.38 -122.59 4 2 2 32 240.435 4 ↓
Hi High (pH 8-9.5) 3.16 7.04 -30.11 3 2 1 30 239.427 4 ↓
Mid Mid (pH 6-8) 3.16 5.4 -39.09 3 2 1 31 239.427 4 ↓

Parameters Provided:

ring.id = 156167
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 = 156167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156167&filter.purchasability=annotated

Embed Link to Results