UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(4-propoxyphenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(4-propox…

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) 3.58 7.15 -48.09 3 3 1 40 291.459 6 ↓
Lo Low (pH 4.5-6) 3.58 8.42 -121.08 4 3 2 41 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(4-propoxyphenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(4-propox…

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) 3.58 7.34 -46.2 3 3 1 40 291.459 6 ↓
Lo Low (pH 4.5-6) 3.58 8.31 -120.57 4 3 2 41 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(3-propoxyphenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(3-propox…

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) 3.56 7.9 -48.63 3 3 1 40 291.459 6 ↓
Lo Low (pH 4.5-6) 3.56 8.45 -115.05 4 3 2 41 292.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(3-propoxyphenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(3-propox…

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) 3.56 7.34 -42.84 3 3 1 40 291.459 6 ↓
Lo Low (pH 4.5-6) 3.56 8.31 -116.65 4 3 2 41 292.467 6 ↓

Analogs

11815537
11815537

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(azocan-1-ylmethyl)-2-methoxy-phenoxy]-3-(isopropyl-methyl-amino)propan-2-ol (2S)-1-[4-(azocan-1-ylmethyl)-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) 3.36 0.64 -83.2 3 5 2 48 380.573 9 ↓

Analogs

11815536
11815536

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(azocan-1-ylmethyl)-2-methoxy-phenoxy]-3-(isopropyl-methyl-amino)propan-2-ol (2R)-1-[4-(azocan-1-ylmethyl)-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) 3.36 0.81 -82.84 3 5 2 48 380.573 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(2,4-dimethylphenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(2,4-dime…

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) 3.47 8.29 -130.14 4 2 2 32 262.441 3 ↓
Hi High (pH 8-9.5) 3.47 7.94 -32.49 3 2 1 30 261.433 3 ↓
Hi High (pH 8-9.5) 3.47 6.28 -46.05 3 2 1 31 261.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(2,4-dimethylphenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(2,4-dime…

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) 3.47 7.99 -129.31 4 2 2 32 262.441 3 ↓
Hi High (pH 8-9.5) 3.47 7.62 -28.13 3 2 1 30 261.433 3 ↓
Hi High (pH 8-9.5) 3.47 6.67 -48.33 3 2 1 31 261.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(azocan-1-ylmethyl)phenyl]-N-methyl-methanamine 1-[3-(azocan-1-ylmethyl)phenyl]-…

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) 3.19 9.36 -93.09 3 2 2 21 248.414 4 ↓
Hi High (pH 8-9.5) 3.19 7.92 -31.92 2 2 1 16 247.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(azocan-1-ylmethyl)phenyl]methyl]ethanamine N-[[3-(azocan-1-ylmethyl)phenyl]…

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) 3.57 10.22 -92.85 3 2 2 21 262.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(azocan-1-ylmethyl)phenyl]methyl]propan-1-amine N-[[3-(azocan-1-ylmethyl)phenyl]…

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 10.97 -94.49 3 2 2 21 276.468 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(azocan-1-ylmethyl)phenyl]methyl]propan-2-amine N-[[3-(azocan-1-ylmethyl)phenyl]…

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) 3.87 10.76 -91.74 3 2 2 21 276.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(azocan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[3-(azocan-1-ylmethyl)phenyl]…

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) 4.38 11.18 -91.14 3 2 2 21 290.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azocan-1-ylmethyl)phenyl]methyl]ethanamine N-[[4-(azocan-1-ylmethyl)phenyl]…

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) 3.59 10.22 -84.18 3 2 2 21 262.441 5 ↓
Hi High (pH 8-9.5) 3.59 8.86 -33.03 2 2 1 16 261.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azocan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[4-(azocan-1-ylmethyl)phenyl]…

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) 4.40 11.18 -82.62 3 2 2 21 290.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(azocan-1-ylmethyl)phenyl]-N-methyl-methanamine 1-[2-(azocan-1-ylmethyl)phenyl]-…

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) 3.17 9.43 -104.84 3 2 2 21 248.414 4 ↓
Hi High (pH 8-9.5) 3.17 8.16 -29.23 2 2 1 16 247.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azocan-1-ylmethyl)phenyl]methyl]ethanamine N-[[2-(azocan-1-ylmethyl)phenyl]…

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) 3.55 10.3 -104.83 3 2 2 21 262.441 5 ↓
Hi High (pH 8-9.5) 3.55 9.09 -29.34 2 2 1 16 261.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azocan-1-ylmethyl)phenyl]methyl]propan-1-amine N-[[2-(azocan-1-ylmethyl)phenyl]…

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) 4.05 11.05 -106.69 3 2 2 21 276.468 6 ↓
Hi High (pH 8-9.5) 4.05 9.86 -29.48 2 2 1 16 275.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azocan-1-ylmethyl)phenyl]methyl]propan-2-amine N-[[2-(azocan-1-ylmethyl)phenyl]…

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) 3.84 10.69 -101.6 3 2 2 21 276.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azocan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[2-(azocan-1-ylmethyl)phenyl]…

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) 4.36 11.12 -100.49 3 2 2 21 290.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(azocan-1-ylmethyl)-2-fluoro-aniline 4-(azocan-1-ylmethyl)-2-fluoro-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 7.42 -35.26 3 2 1 30 237.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)-3-phenyl-propan-1-amine (3R)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 6.61 -45.19 3 2 1 31 247.406 4 ↓
Mid Mid (pH 6-8) 2.92 8.02 -107.44 4 2 2 32 248.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)-3-phenyl-propan-1-amine (3S)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 6.98 -43.06 3 2 1 31 247.406 4 ↓
Mid Mid (pH 6-8) 2.92 7.88 -106.73 4 2 2 32 248.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)-3-phenyl-propanenitrile (3R)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 10.16 -35.79 1 2 1 28 243.374 3 ↓
Mid Mid (pH 6-8) 3.30 8.42 -5.93 0 2 0 27 242.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)-3-phenyl-propanenitrile (3S)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 10 -35.73 1 2 1 28 243.374 3 ↓
Mid Mid (pH 6-8) 3.30 8.83 -4.56 0 2 0 27 242.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)-N'-hydroxy-3-phenyl-propanamidine (3R)-3-(azocan-1-yl)-N'-hydroxy-…

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) 3.13 7.12 -36.09 4 4 1 63 276.404 4 ↓
Hi High (pH 8-9.5) 3.13 5.83 -4.17 3 4 0 62 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)-N'-hydroxy-3-phenyl-propanamidine (3S)-3-(azocan-1-yl)-N'-hydroxy-…

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) 3.13 7.01 -36.3 4 4 1 63 276.404 4 ↓
Hi High (pH 8-9.5) 3.13 6.06 -4.46 3 4 0 62 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)-3-phenyl-propanamidine (3R)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 7.46 -102.55 5 3 2 56 261.413 4 ↓
Mid Mid (pH 6-8) 3.20 6.03 -35.25 4 3 1 55 260.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)-3-phenyl-propanamidine (3S)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 7.43 -102.31 5 3 2 56 261.413 4 ↓
Mid Mid (pH 6-8) 3.20 6.41 -33.29 4 3 1 55 260.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(azocan-1-yl)-3-phenyl-propanethioamide (3R)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 8.73 -37.47 3 2 1 30 277.457 4 ↓
Hi High (pH 8-9.5) 3.03 7.6 -6.33 2 2 0 29 276.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(azocan-1-yl)-3-phenyl-propanethioamide (3S)-3-(azocan-1-yl)-3-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 8.72 -38 3 2 1 30 277.457 4 ↓
Hi High (pH 8-9.5) 3.03 7.96 -6.19 2 2 0 29 276.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(4-fluoro-3-methyl-phenyl)acetic (2S)-2-(azocan-1-yl)-2-(4-fluoro…

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) 3.63 10.83 -28.66 1 3 0 45 279.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(4-fluoro-3-methyl-phenyl)acetic (2R)-2-(azocan-1-yl)-2-(4-fluoro…

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) 3.63 10.71 -28.61 1 3 0 45 279.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(azocan-1-ylmethyl)phenyl]methyl]methanesulfonamide N-[[4-(azocan-1-ylmethyl)phenyl]…

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) 2.59 6.26 -43.65 2 4 1 51 311.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[(sulfamoylamino)methyl]phenyl]methyl]azocane 1-[[4-[(sulfamoylamino)methyl]ph…

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) 1.98 3.65 -43.78 4 5 1 77 312.459 5 ↓
Hi High (pH 8-9.5) 1.98 3.27 -60.21 3 5 0 79 311.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(3,4-dimethylphenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(3,4-dime…

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) 3.47 7.62 -43.21 3 2 1 31 261.433 3 ↓
Hi High (pH 8-9.5) 3.47 8.94 -27.21 3 2 1 30 261.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(3,4-dimethylphenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(3,4-dime…

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) 3.47 8.12 -47.38 3 2 1 31 261.433 3 ↓
Hi High (pH 8-9.5) 3.47 8.3 -29.6 3 2 1 30 261.433 3 ↓

Analogs

42465232
42465232

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(azocan-1-ylmethyl)-4-nitro-phenol 3-(azocan-1-ylmethyl)-4-nitro-ph…

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) 3.07 7.29 -36.58 2 5 1 70 265.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(2,5-difluorophenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(2,5-difl…

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) 2.90 7.64 -114.48 4 2 2 32 270.367 3 ↓
Hi High (pH 8-9.5) 2.90 7.71 -28.22 3 2 1 30 269.359 3 ↓
Mid Mid (pH 6-8) 2.90 6.29 -46.98 3 2 1 31 269.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(2,5-difluorophenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(2,5-difl…

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) 2.90 7.16 -121.28 4 2 2 32 270.367 3 ↓
Hi High (pH 8-9.5) 2.90 6.8 -29.28 3 2 1 30 269.359 3 ↓
Mid Mid (pH 6-8) 2.90 6.62 -48.05 3 2 1 31 269.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azocan-1-yl)-2-(5-bromo-2-methoxy-phenyl)ethanamine (2S)-2-(azocan-1-yl)-2-(5-bromo-…

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 7.8 -111.8 4 3 2 41 343.309 4 ↓
Hi High (pH 8-9.5) 3.44 7.59 -26.53 3 3 1 40 342.301 4 ↓
Hi High (pH 8-9.5) 3.44 6.91 -41.48 3 3 1 40 342.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-2-(5-bromo-2-methoxy-phenyl)ethanamine (2R)-2-(azocan-1-yl)-2-(5-bromo-…

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 7.08 -117.82 4 3 2 41 343.309 4 ↓
Hi High (pH 8-9.5) 3.44 6.7 -27.39 3 3 1 40 342.301 4 ↓
Hi High (pH 8-9.5) 3.44 6.53 -47.06 3 3 1 40 342.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(azocan-1-ylmethyl)-4-hydroxy-phenyl]ethanone 1-[3-(azocan-1-ylmethyl)-4-hydro…

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) 3.47 7.46 -36.08 2 3 1 42 262.373 3 ↓
Mid Mid (pH 6-8) 3.47 8.24 -22.94 1 3 0 45 261.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(azocan-1-ylmethyl)-5-fluoro-2-hydroxy-phenyl]ethanone 1-[3-(azocan-1-ylmethyl)-5-fluor…

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) 3.36 8.73 -39.61 2 3 1 42 280.363 3 ↓
Mid Mid (pH 6-8) 3.36 9.59 -35.74 1 3 0 45 279.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(azocan-1-ylmethyl)-5-chloro-2-hydroxy-phenyl]ethanone 1-[3-(azocan-1-ylmethyl)-5-chlor…

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) 3.87 10.13 -35.18 1 3 0 45 295.81 3 ↓
Mid Mid (pH 6-8) 3.87 9.18 -39.05 2 3 1 42 296.818 3 ↓

Parameters Provided:

ring.id = 35579
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 = 35579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=35579&filter.purchasability=annotated

Embed Link to Results