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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (S)-(4-ethoxyphenyl)-(6-quinolyl)methanamine (S)-(4-ethoxyphenyl)-(6-quinolyl…

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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) 3.31 6.84 -55.91 3 3 1 50 279.363 4 ↓
Mid Mid (pH 6-8) 3.31 6.51 -9.12 2 3 0 48 278.355 4 ↓

Analogs

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Popular Name: (R)-(4-ethoxyphenyl)-(6-quinolyl)methanamine (R)-(4-ethoxyphenyl)-(6-quinolyl…

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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) 3.31 6.83 -55.83 3 3 1 50 279.363 4 ↓
Mid Mid (pH 6-8) 3.31 6.5 -9.11 2 3 0 48 278.355 4 ↓

Analogs

43387791
43387791
43387793
43387793

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Popular Name: (S)-(3,4-difluorophenyl)-(6-quinolyl)methanamine (S)-(3,4-difluorophenyl)-(6-quin…

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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) 3.14 6.73 -64.48 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.4 -10.25 2 2 0 39 270.282 2 ↓

Analogs

43387791
43387791
43387793
43387793

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Popular Name: (R)-(3,4-difluorophenyl)-(6-quinolyl)methanamine (R)-(3,4-difluorophenyl)-(6-quin…

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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) 3.14 6.73 -64.42 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.4 -9.93 2 2 0 39 270.282 2 ↓

Analogs

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Popular Name: (S)-(4-ethylphenyl)-(6-quinolyl)methanamine (S)-(4-ethylphenyl)-(6-quinolyl)…

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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) 3.80 8.06 -52.74 3 2 1 41 263.364 3 ↓
Mid Mid (pH 6-8) 3.80 7.72 -7.35 2 2 0 39 262.356 3 ↓

Analogs

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Popular Name: (R)-(4-ethylphenyl)-(6-quinolyl)methanamine (R)-(4-ethylphenyl)-(6-quinolyl)…

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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) 3.80 8.05 -52.72 3 2 1 41 263.364 3 ↓
Mid Mid (pH 6-8) 3.80 7.72 -7.3 2 2 0 39 262.356 3 ↓

Analogs

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Popular Name: (S)-(2,4-difluorophenyl)-(6-quinolyl)methanamine (S)-(2,4-difluorophenyl)-(6-quin…

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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) 3.14 6.77 -59.08 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.47 -7.79 2 2 0 39 270.282 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,4-difluorophenyl)-(6-quinolyl)methanamine (R)-(2,4-difluorophenyl)-(6-quin…

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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) 3.14 6.8 -58.56 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.48 -8.38 2 2 0 39 270.282 2 ↓

Analogs

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Popular Name: (S)-(2,5-difluorophenyl)-(6-quinolyl)methanamine (S)-(2,5-difluorophenyl)-(6-quin…

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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) 3.14 6.77 -54.26 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.47 -7.56 2 2 0 39 270.282 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-difluorophenyl)-(6-quinolyl)methanamine (R)-(2,5-difluorophenyl)-(6-quin…

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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) 3.14 6.8 -53.93 3 2 1 41 271.29 2 ↓
Mid Mid (pH 6-8) 3.14 6.48 -7.25 2 2 0 39 270.282 2 ↓

Analogs

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Popular Name: (S)-(4-propylphenyl)-(6-quinolyl)methanamine (S)-(4-propylphenyl)-(6-quinolyl…

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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) 4.19 8.83 -52.76 3 2 1 41 277.391 4 ↓
Mid Mid (pH 6-8) 4.19 8.5 -7.3 2 2 0 39 276.383 4 ↓

Analogs

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Popular Name: (R)-(4-propylphenyl)-(6-quinolyl)methanamine (R)-(4-propylphenyl)-(6-quinolyl…

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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) 4.19 8.83 -52.78 3 2 1 41 277.391 4 ↓
Mid Mid (pH 6-8) 4.19 8.5 -7.22 2 2 0 39 276.383 4 ↓

Analogs

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Popular Name: (R)-(2,4-dimethylphenyl)-(6-quinolyl)methanamine (R)-(2,4-dimethylphenyl)-(6-quin…

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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) 3.71 7.67 -52.41 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.33 -7.66 2 2 0 39 262.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,4-dimethylphenyl)-(6-quinolyl)methanamine (S)-(2,4-dimethylphenyl)-(6-quin…

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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) 3.71 7.68 -53.31 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.37 -7.68 2 2 0 39 262.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dimethylphenyl)-(6-quinolyl)methanamine (R)-(2,5-dimethylphenyl)-(6-quin…

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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) 3.71 7.74 -53.05 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.42 -7.66 2 2 0 39 262.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dimethylphenyl)-(6-quinolyl)methanamine (S)-(2,5-dimethylphenyl)-(6-quin…

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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) 3.71 7.63 -50.38 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.27 -6.85 2 2 0 39 262.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,4-dimethylphenyl)-(6-quinolyl)methanamine (S)-(3,4-dimethylphenyl)-(6-quin…

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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) 3.71 7.84 -52.69 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.5 -7.64 2 2 0 39 262.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3,4-dimethylphenyl)-(6-quinolyl)methanamine (R)-(3,4-dimethylphenyl)-(6-quin…

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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) 3.71 7.83 -52.56 3 2 1 41 263.364 2 ↓
Hi High (pH 8-9.5) 3.71 7.5 -7.66 2 2 0 39 262.356 2 ↓

Analogs

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Popular Name: (S)-(3,4-dichlorophenyl)-(6-quinolyl)methanamine (S)-(3,4-dichlorophenyl)-(6-quin…

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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) 4.17 7.58 -61.5 3 2 1 41 304.2 2 ↓
Mid Mid (pH 6-8) 4.17 7.25 -8.64 2 2 0 39 303.192 2 ↓

Analogs

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Popular Name: (R)-(3,4-dichlorophenyl)-(6-quinolyl)methanamine (R)-(3,4-dichlorophenyl)-(6-quin…

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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) 4.17 7.58 -61.44 3 2 1 41 304.2 2 ↓
Mid Mid (pH 6-8) 4.17 7.25 -8.38 2 2 0 39 303.192 2 ↓

Analogs

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Popular Name: (S)-(2,5-dichlorophenyl)-(6-quinolyl)methanamine (S)-(2,5-dichlorophenyl)-(6-quin…

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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) 4.17 7.44 -51.77 3 2 1 41 304.2 2 ↓
Mid Mid (pH 6-8) 4.17 7.12 -6.48 2 2 0 39 303.192 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dichlorophenyl)-(6-quinolyl)methanamine (R)-(2,5-dichlorophenyl)-(6-quin…

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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) 4.17 7.47 -51.34 3 2 1 41 304.2 2 ↓
Mid Mid (pH 6-8) 4.17 7.15 -6.77 2 2 0 39 303.192 2 ↓

Analogs

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Popular Name: (R)-(3-fluoro-4-methoxy-phenyl)-(6-quinolyl)methanamine (R)-(3-fluoro-4-methoxy-phenyl)-…

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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 5.99 -60.52 3 3 1 50 283.326 3 ↓
Mid Mid (pH 6-8) 3.03 5.66 -11.96 2 3 0 48 282.318 3 ↓

Analogs

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Popular Name: (S)-(3-fluoro-4-methoxy-phenyl)-(6-quinolyl)methanamine (S)-(3-fluoro-4-methoxy-phenyl)-…

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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 5.98 -60.47 3 3 1 50 283.326 3 ↓
Mid Mid (pH 6-8) 3.03 5.65 -12.04 2 3 0 48 282.318 3 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(3,4-dimethylphenyl)-N-me…

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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) 4.08 9.62 -46.14 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.56 -6.82 1 2 0 25 276.383 3 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(3,4-dimethylphenyl)-N-me…

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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) 4.08 9.61 -45.98 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.61 -6.86 1 2 0 25 276.383 3 ↓

Analogs

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Popular Name: (1S)-1-(4-fluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(4-fluorophenyl)-N-methyl…

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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) 3.42 8.46 -51.94 2 2 1 29 267.327 3 ↓
Mid Mid (pH 6-8) 3.42 7.46 -7.77 1 2 0 25 266.319 3 ↓

Analogs

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Popular Name: (1R)-1-(4-fluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(4-fluorophenyl)-N-methyl…

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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) 3.42 8.45 -52.01 2 2 1 29 267.327 3 ↓
Mid Mid (pH 6-8) 3.42 7.46 -7.53 1 2 0 25 266.319 3 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(4-chlorophenyl)-N-methyl…

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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) 3.93 8.92 -50.83 2 2 1 29 283.782 3 ↓
Mid Mid (pH 6-8) 3.93 7.91 -7.05 1 2 0 25 282.774 3 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(4-chlorophenyl)-N-methyl…

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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) 3.93 8.91 -50.88 2 2 1 29 283.782 3 ↓
Mid Mid (pH 6-8) 3.93 7.91 -6.9 1 2 0 25 282.774 3 ↓

Analogs

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Popular Name: (1S)-1-(4-methoxyphenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(4-methoxyphenyl)-N-methy…

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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) 3.31 7.7 -49.27 2 3 1 39 279.363 4 ↓
Hi High (pH 8-9.5) 3.31 6.68 -8.42 1 3 0 34 278.355 4 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(4-methoxyphenyl)-N-methy…

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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) 3.31 7.69 -49.24 2 3 1 39 279.363 4 ↓
Hi High (pH 8-9.5) 3.31 6.69 -8.25 1 3 0 34 278.355 4 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-(p-tolyl)-1-(6-quinolyl)methanamine (1S)-N-methyl-1-(p-tolyl)-1-(6-q…

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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) 3.70 9.07 -46.21 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 3.70 8.01 -6.66 1 2 0 25 262.356 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(p-tolyl)-1-(6-quinolyl)methanamine (1R)-N-methyl-1-(p-tolyl)-1-(6-q…

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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) 3.70 9.06 -46.12 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 3.70 8.06 -6.76 1 2 0 25 262.356 3 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(2,4-dimethylphenyl)-N-me…

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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) 4.08 9.36 -45.74 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.61 -6.84 1 2 0 25 276.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(2,4-dimethylphenyl)-N-me…

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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) 4.08 9.55 -46.54 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.59 -7.07 1 2 0 25 276.383 3 ↓

Analogs

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Popular Name: (1S)-1-(2,5-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(2,5-difluorophenyl)-N-me…

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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) 3.51 8.65 -47.33 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.71 -6.41 1 2 0 25 284.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(2,5-difluorophenyl)-N-me…

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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) 3.51 8.5 -46.94 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.66 -6.78 1 2 0 25 284.309 3 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(2,5-dimethylphenyl)-N-me…

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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) 4.08 9.45 -46.23 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.74 -6.85 1 2 0 25 276.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(2,5-dimethylphenyl)-N-me…

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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) 4.08 9.31 -43.9 2 2 1 29 277.391 3 ↓
Hi High (pH 8-9.5) 4.08 8.35 -6.54 1 2 0 25 276.383 3 ↓

Analogs

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Popular Name: (1S)-1-(2,4-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(2,4-difluorophenyl)-N-me…

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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) 3.51 8.65 -51.79 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.71 -6.52 1 2 0 25 284.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(2,4-difluorophenyl)-N-me…

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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) 3.51 8.5 -51.15 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.66 -7.15 1 2 0 25 284.309 3 ↓

Analogs

43387871
43387871
43387873
43387873

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(3,4-difluorophenyl)-N-me…

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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) 3.51 8.51 -57.01 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.54 -8.53 1 2 0 25 284.309 3 ↓

Analogs

43387871
43387871
43387873
43387873

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-difluorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(3,4-difluorophenyl)-N-me…

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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) 3.51 8.52 -56.9 2 2 1 29 285.317 3 ↓
Mid Mid (pH 6-8) 3.51 7.54 -8.79 1 2 0 25 284.309 3 ↓

Analogs

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Popular Name: (1S)-1-(4-ethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(4-ethylphenyl)-N-methyl-…

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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) 4.17 9.84 -46.23 2 2 1 29 277.391 4 ↓
Hi High (pH 8-9.5) 4.17 8.78 -6.48 1 2 0 25 276.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-ethylphenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(4-ethylphenyl)-N-methyl-…

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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) 4.17 9.83 -46.21 2 2 1 29 277.391 4 ↓
Hi High (pH 8-9.5) 4.17 8.83 -6.55 1 2 0 25 276.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dichlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(3,4-dichlorophenyl)-N-me…

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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) 4.54 9.35 -54.16 2 2 1 29 318.227 3 ↓
Mid Mid (pH 6-8) 4.54 8.39 -7 1 2 0 25 317.219 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dichlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(3,4-dichlorophenyl)-N-me…

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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) 4.54 9.37 -54.1 2 2 1 29 318.227 3 ↓
Mid Mid (pH 6-8) 4.54 8.39 -7.39 1 2 0 25 317.219 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1S)-1-(2,5-dichlorophenyl)-N-me…

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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) 4.54 9.31 -45.18 2 2 1 29 318.227 3 ↓
Mid Mid (pH 6-8) 4.54 8.45 -5.63 1 2 0 25 317.219 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dichlorophenyl)-N-methyl-1-(6-quinolyl)methanamine (1R)-1-(2,5-dichlorophenyl)-N-me…

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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) 4.54 9.18 -44.81 2 2 1 29 318.227 3 ↓
Mid Mid (pH 6-8) 4.54 8.32 -6.03 1 2 0 25 317.219 3 ↓

Parameters Provided:

ring.id = 214757
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 = 214757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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