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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-fluorophenyl)-quinoxalin-6-yl-methanamine (S)-(4-fluorophenyl)-quinoxalin-…

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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) 2.84 4.4 -9.55 2 3 0 52 253.28 2 ↓
Mid Mid (pH 6-8) 2.84 4.73 -60.44 3 3 1 53 254.288 2 ↓

Analogs

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Popular Name: (R)-(4-fluorophenyl)-quinoxalin-6-yl-methanamine (R)-(4-fluorophenyl)-quinoxalin-…

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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) 2.84 4.4 -9.7 2 3 0 52 253.28 2 ↓
Mid Mid (pH 6-8) 2.84 4.73 -60.38 3 3 1 53 254.288 2 ↓

Analogs

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Popular Name: (S)-(4-chlorophenyl)-quinoxalin-6-yl-methanamine (S)-(4-chlorophenyl)-quinoxalin-…

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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) 3.35 4.85 -8.98 2 3 0 52 269.735 2 ↓
Mid Mid (pH 6-8) 3.35 5.19 -59.23 3 3 1 53 270.743 2 ↓

Analogs

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Popular Name: (R)-(4-chlorophenyl)-quinoxalin-6-yl-methanamine (R)-(4-chlorophenyl)-quinoxalin-…

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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) 3.35 4.85 -8.88 2 3 0 52 269.735 2 ↓
Mid Mid (pH 6-8) 3.35 5.18 -59.23 3 3 1 53 270.743 2 ↓

Analogs

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Popular Name: (S)-(4-methoxyphenyl)-quinoxalin-6-yl-methanamine (S)-(4-methoxyphenyl)-quinoxalin…

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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) 2.73 3.96 -57.32 3 4 1 63 266.324 3 ↓
Mid Mid (pH 6-8) 2.73 3.63 -10.1 2 4 0 61 265.316 3 ↓

Analogs

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Popular Name: (R)-(4-methoxyphenyl)-quinoxalin-6-yl-methanamine (R)-(4-methoxyphenyl)-quinoxalin…

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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) 2.73 3.96 -57.27 3 4 1 63 266.324 3 ↓
Mid Mid (pH 6-8) 2.73 3.63 -10.09 2 4 0 61 265.316 3 ↓

Analogs

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Popular Name: (S)-p-tolyl(quinoxalin-6-yl)methanamine (S)-p-tolyl(quinoxalin-6-yl)meth…

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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) 3.12 5.34 -54.39 3 3 1 53 250.325 2 ↓
Mid Mid (pH 6-8) 3.12 5.01 -8.59 2 3 0 52 249.317 2 ↓

Analogs

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Popular Name: (R)-p-tolyl(quinoxalin-6-yl)methanamine (R)-p-tolyl(quinoxalin-6-yl)meth…

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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) 3.12 5.34 -54.3 3 3 1 53 250.325 2 ↓
Mid Mid (pH 6-8) 3.12 5.01 -8.65 2 3 0 52 249.317 2 ↓

Analogs

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

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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) 3.10 4.89 -57.19 3 4 1 63 280.351 4 ↓
Mid Mid (pH 6-8) 3.10 4.56 -9.91 2 4 0 61 279.343 4 ↓

Analogs

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

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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) 3.10 4.89 -57.17 3 4 1 63 280.351 4 ↓
Mid Mid (pH 6-8) 3.10 4.56 -9.97 2 4 0 61 279.343 4 ↓

Analogs

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Popular Name: (S)-(3,4-difluorophenyl)-quinoxalin-6-yl-methanamine (S)-(3,4-difluorophenyl)-quinoxa…

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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) 2.93 4.45 -11.73 2 3 0 52 271.27 2 ↓
Mid Mid (pH 6-8) 2.93 4.79 -66.45 3 3 1 53 272.278 2 ↓

Analogs

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Popular Name: (R)-(3,4-difluorophenyl)-quinoxalin-6-yl-methanamine (R)-(3,4-difluorophenyl)-quinoxa…

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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) 2.93 4.45 -11.48 2 3 0 52 271.27 2 ↓
Mid Mid (pH 6-8) 2.93 4.78 -66.37 3 3 1 53 272.278 2 ↓

Analogs

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

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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) 3.59 6.11 -54.42 3 3 1 53 264.352 3 ↓
Mid Mid (pH 6-8) 3.59 5.78 -8.46 2 3 0 52 263.344 3 ↓

Analogs

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

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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) 3.59 6.1 -54.36 3 3 1 53 264.352 3 ↓
Mid Mid (pH 6-8) 3.59 5.77 -8.42 2 3 0 52 263.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,4-difluorophenyl)-quinoxalin-6-yl-methanamine (S)-(2,4-difluorophenyl)-quinoxa…

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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) 2.93 4.84 -62.29 3 3 1 53 272.278 2 ↓
Mid Mid (pH 6-8) 2.93 4.53 -10.14 2 3 0 52 271.27 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,4-difluorophenyl)-quinoxalin-6-yl-methanamine (R)-(2,4-difluorophenyl)-quinoxa…

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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) 2.93 4.85 -61.77 3 3 1 53 272.278 2 ↓
Mid Mid (pH 6-8) 2.93 4.53 -10.74 2 3 0 52 271.27 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-difluorophenyl)-quinoxalin-6-yl-methanamine (S)-(2,5-difluorophenyl)-quinoxa…

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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) 2.93 4.84 -56.88 3 3 1 53 272.278 2 ↓
Mid Mid (pH 6-8) 2.93 4.53 -9.3 2 3 0 52 271.27 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-difluorophenyl)-quinoxalin-6-yl-methanamine (R)-(2,5-difluorophenyl)-quinoxa…

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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) 2.93 4.85 -56.47 3 3 1 53 272.278 2 ↓
Mid Mid (pH 6-8) 2.93 4.53 -9.09 2 3 0 52 271.27 2 ↓

Analogs

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

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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) 3.98 6.89 -54.39 3 3 1 53 278.379 4 ↓
Mid Mid (pH 6-8) 3.98 6.56 -8.31 2 3 0 52 277.371 4 ↓

Analogs

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

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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) 3.98 6.88 -54.37 3 3 1 53 278.379 4 ↓
Mid Mid (pH 6-8) 3.98 6.55 -8.32 2 3 0 52 277.371 4 ↓

Analogs

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Popular Name: (R)-(2,4-dimethylphenyl)-quinoxalin-6-yl-methanamine (R)-(2,4-dimethylphenyl)-quinoxa…

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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) 3.50 5.72 -53.75 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.38 -8.47 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (S)-(2,4-dimethylphenyl)-quinoxalin-6-yl-methanamine (S)-(2,4-dimethylphenyl)-quinoxa…

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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) 3.50 5.73 -54.9 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.42 -8.4 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (R)-(2,5-dimethylphenyl)-quinoxalin-6-yl-methanamine (R)-(2,5-dimethylphenyl)-quinoxa…

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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) 3.50 5.79 -54.63 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.47 -8.42 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (S)-(2,5-dimethylphenyl)-quinoxalin-6-yl-methanamine (S)-(2,5-dimethylphenyl)-quinoxa…

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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) 3.50 5.69 -52.05 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.28 -7.84 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (S)-(3,4-dimethylphenyl)-quinoxalin-6-yl-methanamine (S)-(3,4-dimethylphenyl)-quinoxa…

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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) 3.50 5.89 -54.22 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.56 -8.66 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (R)-(3,4-dimethylphenyl)-quinoxalin-6-yl-methanamine (R)-(3,4-dimethylphenyl)-quinoxa…

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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) 3.50 5.88 -54.12 3 3 1 53 264.352 2 ↓
Hi High (pH 8-9.5) 3.50 5.55 -8.7 2 3 0 52 263.344 2 ↓

Analogs

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Popular Name: (S)-(3,4-dichlorophenyl)-quinoxalin-6-yl-methanamine (S)-(3,4-dichlorophenyl)-quinoxa…

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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) 3.96 5.3 -10.01 2 3 0 52 304.18 2 ↓
Mid Mid (pH 6-8) 3.96 5.63 -63.41 3 3 1 53 305.188 2 ↓

Analogs

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Popular Name: (R)-(3,4-dichlorophenyl)-quinoxalin-6-yl-methanamine (R)-(3,4-dichlorophenyl)-quinoxa…

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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) 3.96 5.3 -9.81 2 3 0 52 304.18 2 ↓
Mid Mid (pH 6-8) 3.96 5.63 -63.37 3 3 1 53 305.188 2 ↓

Analogs

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Popular Name: (S)-(2,5-dichlorophenyl)-quinoxalin-6-yl-methanamine (S)-(2,5-dichlorophenyl)-quinoxa…

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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) 3.96 5.49 -54.39 3 3 1 53 305.188 2 ↓
Mid Mid (pH 6-8) 3.96 5.18 -8.46 2 3 0 52 304.18 2 ↓

Analogs

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Popular Name: (R)-(2,5-dichlorophenyl)-quinoxalin-6-yl-methanamine (R)-(2,5-dichlorophenyl)-quinoxa…

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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) 3.96 5.53 -53.99 3 3 1 53 305.188 2 ↓
Mid Mid (pH 6-8) 3.96 5.21 -8.27 2 3 0 52 304.18 2 ↓

Analogs

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Popular Name: (R)-(3-fluoro-4-methoxy-phenyl)-quinoxalin-6-yl-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) 2.82 4.04 -60.99 3 4 1 63 284.314 3 ↓
Mid Mid (pH 6-8) 2.82 3.71 -11.97 2 4 0 61 283.306 3 ↓

Analogs

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Popular Name: (S)-(3-fluoro-4-methoxy-phenyl)-quinoxalin-6-yl-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) 2.82 4.04 -60.96 3 4 1 63 284.314 3 ↓
Mid Mid (pH 6-8) 2.82 3.71 -11.95 2 4 0 61 283.306 3 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.67 -47.45 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.61 -7.7 1 3 0 38 277.371 3 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.66 -47.3 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.66 -7.67 1 3 0 38 277.371 3 ↓

Analogs

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Popular Name: (1S)-1-(4-fluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.21 6.52 -53.12 2 3 1 42 268.315 3 ↓
Mid Mid (pH 6-8) 3.21 5.51 -8.32 1 3 0 38 267.307 3 ↓

Analogs

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Popular Name: (1R)-1-(4-fluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.21 6.51 -53.07 2 3 1 42 268.315 3 ↓
Mid Mid (pH 6-8) 3.21 5.51 -8.25 1 3 0 38 267.307 3 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.73 6.97 -52.04 2 3 1 42 284.77 3 ↓
Mid Mid (pH 6-8) 3.73 5.96 -7.71 1 3 0 38 283.762 3 ↓

Analogs

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Popular Name: (1R)-1-(4-chlorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.73 6.96 -52.03 2 3 1 42 284.77 3 ↓
Mid Mid (pH 6-8) 3.73 5.97 -7.58 1 3 0 38 283.762 3 ↓

Analogs

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Popular Name: (1S)-1-(4-methoxyphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.10 5.75 -50.39 2 4 1 52 280.351 4 ↓
Mid Mid (pH 6-8) 3.10 4.73 -8.9 1 4 0 47 279.343 4 ↓

Analogs

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Popular Name: (1R)-1-(4-methoxyphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.10 5.74 -50.31 2 4 1 52 280.351 4 ↓
Mid Mid (pH 6-8) 3.10 4.74 -8.87 1 4 0 47 279.343 4 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-(p-tolyl)-1-quinoxalin-6-yl-methanamine (1S)-N-methyl-1-(p-tolyl)-1-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) 3.50 7.13 -47.57 2 3 1 42 264.352 3 ↓
Mid Mid (pH 6-8) 3.50 6.07 -7.53 1 3 0 38 263.344 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-(p-tolyl)-1-quinoxalin-6-yl-methanamine (1R)-N-methyl-1-(p-tolyl)-1-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) 3.50 7.11 -47.44 2 3 1 42 264.352 3 ↓
Mid Mid (pH 6-8) 3.50 6.11 -7.59 1 3 0 38 263.344 3 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.41 -46.87 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.66 -7.36 1 3 0 38 277.371 3 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.6 -47.9 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.66 -7.53 1 3 0 38 277.371 3 ↓

Analogs

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Popular Name: (1S)-1-(2,5-difluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.30 6.71 -49.53 2 3 1 42 286.305 3 ↓
Mid Mid (pH 6-8) 3.30 5.77 -7.86 1 3 0 38 285.297 3 ↓

Analogs

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Popular Name: (1R)-1-(2,5-difluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.30 6.55 -49.26 2 3 1 42 286.305 3 ↓
Mid Mid (pH 6-8) 3.30 5.71 -8.24 1 3 0 38 285.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.5 -47.58 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.8 -7.33 1 3 0 38 277.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylphenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.87 7.36 -45.31 2 3 1 42 278.379 3 ↓
Hi High (pH 8-9.5) 3.87 6.41 -7.5 1 3 0 38 277.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,4-difluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.30 6.71 -54.69 2 3 1 42 286.305 3 ↓
Mid Mid (pH 6-8) 3.30 5.77 -8.57 1 3 0 38 285.297 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,4-difluorophenyl)-N-methyl-1-quinoxalin-6-yl-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) 3.30 6.55 -54.13 2 3 1 42 286.305 3 ↓
Mid Mid (pH 6-8) 3.30 5.71 -9.19 1 3 0 38 285.297 3 ↓

Parameters Provided:

ring.id = 214756
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 = 214756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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