Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_vife58dp0e0s7sdtcgj4cugb32, 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: (1S,2S)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3R)-3-methylpyrroli…

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) 2.86 5.72 -31.18 2 2 1 25 212.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-3-methylpyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3S)-3-methylpyrroli…

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) 2.86 5.83 -31 2 2 1 25 212.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanol (1R,2R)-2-[[(2R)-2-(hydroxymethy…

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) 1.74 2.55 -29.13 3 3 1 45 228.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanol (1R,2S)-2-[[(2R)-2-(hydroxymethy…

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) 1.74 2.49 -28.25 3 3 1 45 228.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2R)-2-[[(2R)-2-(hydroxymethy…

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) 1.74 2.6 -28.69 3 3 1 45 228.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(2R)-2-(hydroxymethy…

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) 1.74 2.55 -29.15 3 3 1 45 228.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanol (1R,2R)-2-[[(2R)-2-(3-hydroxypro…

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) 2.29 3.98 -31.91 3 3 1 45 256.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanol (1R,2S)-2-[[(2R)-2-(3-hydroxypro…

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) 2.29 3.05 -31.1 3 3 1 45 256.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2R)-2-[[(2R)-2-(3-hydroxypro…

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) 2.29 4.06 -30.71 3 3 1 45 256.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(2R)-2-(3-hydroxypro…

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) 2.29 4.18 -31.58 3 3 1 45 256.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1S,2S)-2-aminocycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[[(1S,2S)-2-aminocyclohep…

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) 1.64 4.68 -98.64 4 3 2 35 241.423 3 ↓
Hi High (pH 8-9.5) 1.64 2.27 -43.54 3 3 1 34 240.415 3 ↓
Lo Low (pH 4.5-6) 1.64 6.75 -209.06 5 3 3 37 242.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,2S)-2-aminocycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[[(1S,2S)-2-aminocyclohep…

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) 1.64 4.49 -94.46 4 3 2 35 241.423 3 ↓
Hi High (pH 8-9.5) 1.64 2.1 -43.86 3 3 1 34 240.415 3 ↓
Lo Low (pH 4.5-6) 1.64 6.8 -205.9 5 3 3 37 242.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1R,2R)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1R,2R)-2-…

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) 2.55 6.49 -86.86 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.55 4.1 -34.16 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.55 8.75 -206.12 4 3 3 25 256.458 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1R,2S)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1R,2S)-2-…

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) 2.55 6.71 -86.32 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.55 4.31 -38.68 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.55 8.79 -200.17 4 3 3 25 256.458 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1S,2R)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1S,2R)-2-…

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) 2.55 8.78 -93.08 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.55 6.39 -30.06 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.55 8.45 -201.72 4 3 3 25 256.458 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1S,2S)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1S,2S)-2-…

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) 2.55 6.7 -90.61 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.55 4.31 -33.37 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.55 8.78 -209.44 4 3 3 25 256.458 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1R,2R)-2-(ethylamino)cycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[[(1R,2R)-2-(ethylamino)c…

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) 2.93 7.34 -85.7 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.93 4.94 -32.7 2 3 1 23 268.469 5 ↓
Lo Low (pH 4.5-6) 2.93 9.61 -206.38 4 3 3 25 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1R,2S)-2-(ethylamino)cycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[[(1R,2S)-2-(ethylamino)c…

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) 2.93 9.55 -87.7 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.93 7.14 -30.27 2 3 1 23 268.469 5 ↓
Lo Low (pH 4.5-6) 2.93 9.27 -201.23 4 3 3 25 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,2R)-2-(ethylamino)cycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[[(1S,2R)-2-(ethylamino)c…

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) 2.93 9.61 -91.71 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.93 7.22 -28.96 2 3 1 23 268.469 5 ↓
Lo Low (pH 4.5-6) 2.93 9.27 -201.26 4 3 3 25 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,2S)-2-(ethylamino)cycloheptyl]methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[[(1S,2S)-2-(ethylamino)c…

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) 2.93 7.54 -89.49 3 3 2 24 269.477 5 ↓
Hi High (pH 8-9.5) 2.93 5.15 -31.88 2 3 1 23 268.469 5 ↓
Lo Low (pH 4.5-6) 2.93 9.63 -209.79 4 3 3 25 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1R,2R)-2-(propylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1R,2R)-2-…

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) 3.43 8.38 -86.1 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.43 5.99 -37.48 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.43 10.27 -201.31 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1R,2S)-2-(propylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1R,2S)-2-…

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) 3.43 10.31 -89.22 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.43 7.91 -30.81 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.43 10.03 -204.31 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1S,2R)-2-(propylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1S,2R)-2-…

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) 3.43 8.22 -90.1 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.43 5.82 -37.02 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.43 10.36 -204.87 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(1S,2S)-2-(propylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(1S,2S)-2-…

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) 3.43 8.29 -90.81 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.43 5.9 -32.62 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.43 10.37 -213.02 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(1S,2S)-2-aminocycloheptyl]methyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[[(1S,2S)-2-aminocyclohep…

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) 2.40 5.52 -90.51 4 3 2 35 269.477 5 ↓
Hi High (pH 8-9.5) 2.40 3.4 -43.82 3 3 1 34 268.469 5 ↓
Lo Low (pH 4.5-6) 2.40 7.82 -207.35 5 3 3 37 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(1S,2S)-2-aminocycloheptyl]methyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[[(1S,2S)-2-aminocyclohep…

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) 2.40 5.48 -93.7 4 3 2 35 269.477 5 ↓
Hi High (pH 8-9.5) 2.40 3.37 -43.34 3 3 1 34 268.469 5 ↓
Lo Low (pH 4.5-6) 2.40 7.8 -208.54 5 3 3 37 270.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-diethyl-1-[[(1S,2S)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[[(1S,2S)-2-(…

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) 3.30 7.74 -84.92 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.30 5.61 -37.36 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.30 9.71 -201.11 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(1S,2S)-2-(methylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(1S,2S)-2-(…

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) 3.30 7.75 -86.88 3 3 2 24 283.504 6 ↓
Hi High (pH 8-9.5) 3.30 5.57 -37.46 2 3 1 23 282.496 6 ↓
Lo Low (pH 4.5-6) 3.30 9.69 -201.2 4 3 3 25 284.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(1R,2R)-2-(ethylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(1R,2R)-2-(…

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) 3.68 8.67 -83.92 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.68 6.56 -36.26 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.68 10.51 -201.02 4 3 3 25 298.539 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(1R,2S)-2-(ethylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(1R,2S)-2-(…

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) 3.68 8.58 -84.37 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.68 6.46 -36.82 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.68 10.62 -202.46 4 3 3 25 298.539 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(1S,2R)-2-(ethylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(1S,2R)-2-(…

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) 3.68 8.51 -87.92 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.68 6.4 -35.8 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.68 10.61 -204.24 4 3 3 25 298.539 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(1S,2S)-2-(ethylamino)cycloheptyl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(1S,2S)-2-(…

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) 3.68 8.62 -88.78 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.68 6.49 -31.61 2 3 1 23 296.523 7 ↓
Lo Low (pH 4.5-6) 3.68 10.64 -213.15 4 3 3 25 298.539 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3R)-3-(dimethylamin…

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) 2.13 4.06 -33.02 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.13 1.64 -2.15 1 3 0 27 240.391 3 ↓
Mid Mid (pH 6-8) 2.13 3.8 -32.45 2 3 1 28 241.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3S)-3-(dimethylamin…

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) 2.13 4.33 -33.38 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.13 1.94 -2.34 1 3 0 27 240.391 3 ↓
Mid Mid (pH 6-8) 2.13 3.93 -32.2 2 3 1 28 241.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-3-(diethylamino)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3R)-3-(diethylamino…

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) 2.89 7.26 -103.1 3 3 2 29 270.461 5 ↓
Hi High (pH 8-9.5) 2.89 3.01 -1.75 1 3 0 27 268.445 5 ↓
Mid Mid (pH 6-8) 2.89 5.17 -30.91 2 3 1 28 269.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-3-(diethylamino)pyrrolidin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[(3S)-3-(diethylamino…

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) 2.89 7.27 -103.27 3 3 2 29 270.461 5 ↓
Hi High (pH 8-9.5) 2.89 3.06 -1.63 1 3 0 27 268.445 5 ↓
Mid Mid (pH 6-8) 2.89 5.11 -30.85 2 3 1 28 269.453 5 ↓

Parameters Provided:

ring.id = 111349
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 = 111349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111349&filter.purchasability=annotated

Embed Link to Results