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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-methyl-piperazine (3R)-1-(1,3-benzodioxol-5-ylmeth…

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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) 1.61 2.95 -39.94 2 4 1 38 235.307 2 ↓
    Hi High (pH 8-9.5) 1.61 1.67 -5.3 1 4 0 34 234.299 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-methyl-piperazine (3S)-1-(1,3-benzodioxol-5-ylmeth…

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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) 1.61 2.95 -41.09 2 4 1 38 235.307 2 ↓
    Hi High (pH 8-9.5) 1.61 1.67 -5.46 1 4 0 34 234.299 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,5R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-piperazine (2R,5R)-1-(1,3-benzodioxol-5-ylm…

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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) 1.94 3.78 -41.21 2 4 1 38 249.334 2 ↓
    Hi High (pH 8-9.5) 1.94 2.51 -5.07 1 4 0 34 248.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-piperazine (2S,5R)-1-(1,3-benzodioxol-5-ylm…

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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) 1.94 3.5 -41.17 2 4 1 38 249.334 2 ↓
    Hi High (pH 8-9.5) 1.94 2.23 -5.31 1 4 0 34 248.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,5S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-piperazine (2R,5S)-1-(1,3-benzodioxol-5-ylm…

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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) 1.94 3.5 -40.21 2 4 1 38 249.334 2 ↓
    Hi High (pH 8-9.5) 1.94 2.25 -5.29 1 4 0 34 248.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-piperazine (2S,5S)-1-(1,3-benzodioxol-5-ylm…

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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) 1.94 3.78 -42.59 2 4 1 38 249.334 2 ↓
    Hi High (pH 8-9.5) 1.94 2.5 -5.02 1 4 0 34 248.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-piperazine 1-(1,3-benzodioxol-5-ylmethyl)-2…

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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) 1.74 3.21 -41.41 2 4 1 38 249.334 2 ↓
    Hi High (pH 8-9.5) 1.74 2.06 -5.06 1 4 0 34 248.326 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-allyl-2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]acetamide N-allyl-2-[4-[(7-chloro-1,3-benz…

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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) 2.38 4.85 -46.64 2 6 1 55 352.842 6 ↓
    Mid Mid (pH 6-8) 2.38 2.58 -10.12 1 6 0 54 351.834 6 ↓

    Analogs

    31977415
    31977415
    32142596
    32142596
    32206868
    32206868

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 0.61 4.8 -48.63 0 7 -1 82 317.321 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropanenitrile 3-[4-(1,3-benzodioxol-5-ylmethyl…

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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) 0.30 4.05 -19.95 0 6 0 66 287.319 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-butyl-acetamide 2-[4-(1,3-benzodioxol-5-ylmethyl…

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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) 2.57 5.32 -44.52 2 6 1 55 334.44 7 ↓
    Hi High (pH 8-9.5) 2.57 3.06 -12.6 1 6 0 54 333.432 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-propanenitrile (2S)-3-[4-(1,3-benzodioxol-5-ylm…

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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) 2.05 6.61 -51.72 1 5 1 50 288.371 4 ↓
    Mid Mid (pH 6-8) 2.05 4.29 -9.68 0 5 0 49 287.363 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-propanenitrile (2R)-3-[4-(1,3-benzodioxol-5-ylm…

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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) 2.05 6.37 -47.93 1 5 1 50 288.371 4 ↓
    Mid Mid (pH 6-8) 2.05 4.05 -10.11 0 5 0 49 287.363 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,1-diethylprop-2-ynyl)acetamide 2-[4-(1,3-benzodioxol-5-ylmethyl…

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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 6.97 -45.7 2 6 1 55 372.489 7 ↓
    Hi High (pH 8-9.5) 3.11 4.77 -14.31 1 6 0 54 371.481 7 ↓

    Analogs

    19841890
    19841890

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-piperazin-2-yl]ethanol 2-[(2S)-4-[(7-methoxy-1,3-benzod…

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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) 0.94 1.53 -42.46 2 6 1 56 309.386 5 ↓
    Mid Mid (pH 6-8) 0.94 1.46 -49.33 2 6 1 56 309.386 5 ↓
    Mid Mid (pH 6-8) 0.94 -0.79 -9.86 1 6 0 54 308.378 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(1,1,3,3-tetramethylbutyl)piperazine-1-carboximidothioic 4-(1,3-benzodioxol-5-ylmethyl)-N…

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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 7.96 -11.93 1 5 0 39 391.581 6 ↓
    Mid Mid (pH 6-8) 4.54 10.17 -57.98 2 5 1 40 392.589 6 ↓
    Mid Mid (pH 6-8) 4.54 11.17 -52.29 2 5 1 40 392.589 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6R)-1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(7-chloro-1,3-benzodi…

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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) 2.19 3.2 -40.39 2 4 1 38 283.779 2 ↓
    Hi High (pH 8-9.5) 2.19 1.87 -5.67 1 4 0 34 282.771 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,6S)-1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(7-chloro-1,3-benzodi…

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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) 2.19 3.88 -42.79 2 4 1 38 283.779 2 ↓
    Hi High (pH 8-9.5) 2.19 2.72 -4.86 1 4 0 34 282.771 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,6R)-1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(7-chloro-1,3-benzodi…

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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) 2.19 3.77 -42.5 2 4 1 38 283.779 2 ↓
    Hi High (pH 8-9.5) 2.19 2.44 -4.82 1 4 0 34 282.771 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]methanesulfonamide N-[2-[4-(1,3-benzodioxol-5-ylmet…

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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) 0.68 1.28 -52.62 2 7 1 72 342.441 6 ↓
    Mid Mid (pH 6-8) 0.68 1.28 -53.54 2 7 1 72 342.441 6 ↓
    Mid Mid (pH 6-8) 0.68 -0.98 -14.46 1 7 0 71 341.433 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (2R)-2-(7-chloro-1,3-benzodioxol…

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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) 1.12 3.29 -106.85 4 5 2 54 299.802 3 ↓
    Mid Mid (pH 6-8) 1.12 0.93 -51.28 3 5 1 53 298.794 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (2S)-2-(7-chloro-1,3-benzodioxol…

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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) 1.12 3.27 -113.56 4 5 2 54 299.802 3 ↓
    Mid Mid (pH 6-8) 1.12 0.89 -53.17 3 5 1 53 298.794 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)ethanamine (2R)-2-(7-chloro-1,3-benzodioxol…

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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) 1.49 3.97 -106.41 4 5 2 54 313.829 4 ↓
    Mid Mid (pH 6-8) 1.49 1.7 -51.08 3 5 1 53 312.821 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)ethanamine (2S)-2-(7-chloro-1,3-benzodioxol…

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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) 1.49 3.95 -114.13 4 5 2 54 313.829 4 ↓
    Mid Mid (pH 6-8) 1.49 1.66 -53.18 3 5 1 53 312.821 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-acetonitrile (2S)-2-(7-chloro-1,3-benzodioxol…

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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) 1.50 3.38 -51.73 2 5 1 62 280.735 2 ↓
    Hi High (pH 8-9.5) 1.50 2.02 -7.95 1 5 0 58 279.727 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-acetonitrile (2R)-2-(7-chloro-1,3-benzodioxol…

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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) 1.50 3.28 -51.79 2 5 1 62 280.735 2 ↓
    Hi High (pH 8-9.5) 1.50 1.93 -8.07 1 5 0 58 279.727 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (2R)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.25 3.4 -106.75 4 5 2 54 344.253 3 ↓
    Mid Mid (pH 6-8) 1.25 1.03 -51.11 3 5 1 53 343.245 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanamine (2S)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.25 3.36 -113.36 4 5 2 54 344.253 3 ↓
    Mid Mid (pH 6-8) 1.25 0.98 -53 3 5 1 53 343.245 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)ethanamine (2R)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.62 4.08 -106.31 4 5 2 54 358.28 4 ↓
    Mid Mid (pH 6-8) 1.62 1.81 -50.92 3 5 1 53 357.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)ethanamine (2S)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.62 4.04 -113.91 4 5 2 54 358.28 4 ↓
    Mid Mid (pH 6-8) 1.62 1.75 -52.91 3 5 1 53 357.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-acetonitrile (2S)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.63 3.47 -51.49 2 5 1 62 325.186 2 ↓
    Hi High (pH 8-9.5) 1.63 2.11 -7.87 1 5 0 58 324.178 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-acetonitrile (2R)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.63 3.39 -51.57 2 5 1 62 325.186 2 ↓
    Hi High (pH 8-9.5) 1.63 2.03 -7.92 1 5 0 58 324.178 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-propan-1-ol (2S)-2-(1,3-benzodioxol-5-yl)-2-…

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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) 0.93 0.42 -45.08 3 5 1 59 265.333 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-propan-1-ol (2R)-2-(1,3-benzodioxol-5-yl)-2-…

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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) 0.93 0.36 -44.45 3 5 1 59 265.333 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2S)-2-(1,3-benzodioxol-5-yl)-2-…

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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) 0.48 0.05 -44.37 3 5 1 59 251.306 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2R)-2-(1,3-benzodioxol-5-yl)-2-…

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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) 0.48 0.05 -43.75 3 5 1 59 251.306 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2S)-2-(7-chloro-1,3-benzodioxol…

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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) 1.09 0.57 -44.96 3 5 1 59 285.751 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2R)-2-(7-chloro-1,3-benzodioxol…

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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) 1.09 0.56 -44.38 3 5 1 59 285.751 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2S)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.22 0.67 -44.75 3 5 1 59 330.202 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-yl-ethanol (2R)-2-(7-bromo-1,3-benzodioxol-…

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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) 1.22 0.66 -44.26 3 5 1 59 330.202 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-N-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,2-dimethyl-propyl]-2-[[formyl (2R)-N-[(1S)-1-[4-(1,3-benzodiox…

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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) 3.05 6.7 -16.31 2 10 0 112 504.628 11 ↓
    Hi High (pH 8-9.5) 3.05 7.75 -60.62 1 10 -1 114 503.62 11 ↓

    Parameters Provided:

    ring.id = 29720
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 = 29720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=29720&filter.purchasability=annotated

    Embed Link to Results

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