UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36189896
36189896
36189899
36189899
36190704
36190704
36190706
36190706
37082290
37082290

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Popular Name: (2R)-2-(4-methylpiperazin-1-yl)-1-piperazin-1-yl-propan-1-one (2R)-2-(4-methylpiperazin-1-yl)-…

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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) -0.79 2.28 -87.61 3 5 2 45 242.367 2 ↓
Hi High (pH 8-9.5) -0.79 -1.12 -8.43 1 5 0 39 240.351 2 ↓
Mid Mid (pH 6-8) -0.79 2.45 -95.61 3 5 2 45 242.367 2 ↓

Analogs

36189896
36189896
36189899
36189899
36190704
36190704
36190706
36190706
43403588
43403588

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Popular Name: (2S)-2-(4-methylpiperazin-1-yl)-1-piperazin-1-yl-propan-1-one (2S)-2-(4-methylpiperazin-1-yl)-…

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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) -0.79 2.64 -90.78 3 5 2 45 242.367 2 ↓
Hi High (pH 8-9.5) -0.79 -1.1 -8.64 1 5 0 39 240.351 2 ↓
Mid Mid (pH 6-8) -0.79 2.48 -96.02 3 5 2 45 242.367 2 ↓

Analogs

44651383
44651383

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Popular Name: 2-[4-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-N,N-dimethyl-acetamide 2-[4-[2-[4-(2,2-difluoroethyl)pi…

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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) -1.04 1.37 -18.18 0 7 0 50 361.437 6 ↓
Lo Low (pH 4.5-6) -1.04 3.52 -46.06 1 7 1 52 362.445 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-[4-(2,2-difluoroethyl)piperazi…

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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) -0.58 -0.13 -19.48 0 7 0 64 354.423 5 ↓
Lo Low (pH 4.5-6) -0.58 2.01 -47.37 1 7 1 65 355.431 5 ↓

Analogs

44651383
44651383

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Popular Name: 1-(4-acetylpiperazin-1-yl)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethanone 1-(4-acetylpiperazin-1-yl)-2-[4-…

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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) -0.59 2.3 -15.02 0 6 0 47 318.368 4 ↓
Lo Low (pH 4.5-6) -0.59 4.38 -43.99 1 6 1 48 319.376 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.50 3.07 -13.63 0 7 0 56 348.394 6 ↓
Lo Low (pH 4.5-6) 0.50 5.2 -43.11 1 7 1 58 349.402 6 ↓

Analogs

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Popular Name: (2R)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2R)-2-[4-(2,2-difluoroethyl)pip…

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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) 0.75 3.98 -46.04 1 5 1 31 319.42 5 ↓
Mid Mid (pH 6-8) 0.75 1.76 -10.19 0 5 0 30 318.412 5 ↓
Lo Low (pH 4.5-6) 0.75 6.09 -83.68 2 5 2 32 320.428 5 ↓

Analogs

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Popular Name: (2S)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2S)-2-[4-(2,2-difluoroethyl)pip…

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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) 0.75 4.33 -45.72 1 5 1 31 319.42 5 ↓
Mid Mid (pH 6-8) 0.75 2.12 -10.42 0 5 0 30 318.412 5 ↓
Lo Low (pH 4.5-6) 0.75 6.44 -86.41 2 5 2 32 320.428 5 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-ethanone 2-[4-[(1R)-1-methylpropyl]pipera…

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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) 0.09 4 -87.72 3 5 2 45 270.421 4 ↓
Hi High (pH 8-9.5) 0.09 0.78 -7.36 1 5 0 39 268.405 4 ↓
Mid Mid (pH 6-8) 0.09 2.72 -34.5 2 5 1 40 269.413 4 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-ethanone 2-[4-[(1S)-1-methylpropyl]pipera…

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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) 0.09 4.01 -87.96 3 5 2 45 270.421 4 ↓
Hi High (pH 8-9.5) 0.09 0.8 -7.4 1 5 0 39 268.405 4 ↓
Mid Mid (pH 6-8) 0.09 2.72 -34.94 2 5 1 40 269.413 4 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-propan-1-one (2S)-2-[4-[(1R)-1-methylpropyl]p…

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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) 0.42 4.37 -88.14 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 1.26 -7.5 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 3.06 -35.91 2 5 1 40 283.44 4 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-propan-1-one (2S)-2-[4-[(1S)-1-methylpropyl]p…

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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) 0.42 4.34 -88.78 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 1.25 -7.42 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 3.08 -35.77 2 5 1 40 283.44 4 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-propan-1-one (2R)-2-[4-[(1R)-1-methylpropyl]p…

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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) 0.42 4.08 -85.91 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 1.05 -7.13 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.86 -34.4 2 5 1 40 283.44 4 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-piperazin-1-yl-propan-1-one (2R)-2-[4-[(1S)-1-methylpropyl]p…

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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) 0.42 4.06 -85.63 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 0.97 -6.97 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.92 -34.01 2 5 1 40 283.44 4 ↓

Analogs

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Popular Name: 1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-ethanone 1-[4-[(1R)-1-methylpropyl]pipera…

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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) 0.09 3.99 -86.87 3 5 2 45 270.421 4 ↓
Hi High (pH 8-9.5) 0.09 0.78 -7.22 1 5 0 39 268.405 4 ↓
Mid Mid (pH 6-8) 0.09 2.15 -41.35 2 5 1 43 269.413 4 ↓

Analogs

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Popular Name: 1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-ethanone 1-[4-[(1S)-1-methylpropyl]pipera…

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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) 0.09 4.02 -86.39 3 5 2 45 270.421 4 ↓
Hi High (pH 8-9.5) 0.09 0.84 -7.17 1 5 0 39 268.405 4 ↓
Mid Mid (pH 6-8) 0.09 2.2 -41.36 2 5 1 43 269.413 4 ↓

Analogs

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Popular Name: 2-(4-isobutylpiperazin-1-yl)-1-piperazin-1-yl-ethanone 2-(4-isobutylpiperazin-1-yl)-1-p…

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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) 0.00 4.34 -88.9 3 5 2 45 270.421 4 ↓
Hi High (pH 8-9.5) 0.00 1.07 -7.66 1 5 0 39 268.405 4 ↓
Mid Mid (pH 6-8) 0.00 3.05 -36.25 2 5 1 40 269.413 4 ↓

Analogs

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Popular Name: (2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-propan-1-one (2R)-1-[4-[(1R)-1-methylpropyl]p…

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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) 0.42 4.36 -88.44 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 1.15 -7.27 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.51 -42.45 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-propan-1-one (2R)-1-[4-[(1S)-1-methylpropyl]p…

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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) 0.42 4.38 -90.57 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 1.18 -7.3 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.53 -42.41 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2S)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-propan-1-one (2S)-1-[4-[(1R)-1-methylpropyl]p…

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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) 0.42 4.1 -85.91 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 0.91 -7.07 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.26 -40.83 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2S)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-piperazin-1-yl-propan-1-one (2S)-1-[4-[(1S)-1-methylpropyl]p…

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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) 0.42 4.14 -85.38 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.42 0.93 -7.05 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.42 2.29 -40.81 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2R)-1-(4-isobutylpiperazin-1-yl)-2-piperazin-1-yl-propan-1-one (2R)-1-(4-isobutylpiperazin-1-yl…

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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) 0.33 4.68 -93.01 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.33 1.44 -7.33 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.33 2.79 -42.57 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2S)-1-(4-isobutylpiperazin-1-yl)-2-piperazin-1-yl-propan-1-one (2S)-1-(4-isobutylpiperazin-1-yl…

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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) 0.33 4.45 -87.64 3 5 2 45 284.448 4 ↓
Hi High (pH 8-9.5) 0.33 1.22 -6.86 1 5 0 39 282.432 4 ↓
Mid Mid (pH 6-8) 0.33 2.54 -40.36 2 5 1 43 283.44 4 ↓

Analogs

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Popular Name: (2R)-1-(4-ethylpiperazin-1-yl)-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (2R)-1-(4-ethylpiperazin-1-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) -0.09 1.18 -44.38 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 1.2 -36.89 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 -1.04 -8.72 1 6 0 50 312.458 5 ↓

Analogs

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Popular Name: (2S)-1-(4-ethylpiperazin-1-yl)-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (2S)-1-(4-ethylpiperazin-1-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) -0.09 1.53 -44.78 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 1.51 -38.61 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 -0.7 -9.18 1 6 0 50 312.458 5 ↓

Analogs

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Popular Name: (2R)-1-(4-ethylpiperazin-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (2R)-1-(4-ethylpiperazin-1-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) -0.09 1.05 -43.88 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 1.13 -35.77 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 -1.18 -7.99 1 6 0 50 312.458 5 ↓

Analogs

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Popular Name: (2S)-1-(4-ethylpiperazin-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (2S)-1-(4-ethylpiperazin-1-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) -0.09 1.41 -44.59 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 1.52 -38.14 2 6 1 51 313.466 5 ↓
Mid Mid (pH 6-8) -0.09 -0.8 -8.64 1 6 0 50 312.458 5 ↓

Analogs

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Popular Name: (2S)-2-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2S)-2-[(3R)-3-ethyl-4-(2-methox…

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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) 1.03 6.71 -85.29 2 6 2 42 342.528 7 ↓
Mid Mid (pH 6-8) 1.03 2.32 -9.29 0 6 0 39 340.512 7 ↓
Mid Mid (pH 6-8) 1.03 4.54 -44.75 1 6 1 40 341.52 7 ↓

Analogs

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Popular Name: (2S)-2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (2S)-2-[(3S)-3-ethyl-4-(2-methox…

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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) 1.03 6.17 -79.84 2 6 2 42 342.528 7 ↓
Mid Mid (pH 6-8) 1.03 3.92 -44.02 1 6 1 40 341.52 7 ↓
Mid Mid (pH 6-8) 1.03 1.72 -8.01 0 6 0 39 340.512 7 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-[4-(2-methoxyethyl)piperazin-1…

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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) -1.16 0.96 -43.74 1 8 1 75 349.477 6 ↓
Mid Mid (pH 6-8) -1.16 -1.4 -16.4 0 8 0 73 348.469 6 ↓

Analogs

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Popular Name: (2S)-1-(4-tert-butylpiperazin-1-yl)-2-piperazin-1-yl-propan-1-one (2S)-1-(4-tert-butylpiperazin-1-…

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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) 0.40 3.73 -84.2 3 5 2 45 284.448 3 ↓
Hi High (pH 8-9.5) 0.40 0.36 -7.02 1 5 0 39 282.432 3 ↓
Mid Mid (pH 6-8) 0.40 1.66 -40.45 2 5 1 43 283.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-tert-butylpiperazin-1-yl)-2-piperazin-1-yl-propan-1-one (2R)-1-(4-tert-butylpiperazin-1-…

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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) 0.40 3.95 -89.19 3 5 2 45 284.448 3 ↓
Hi High (pH 8-9.5) 0.40 0.55 -7.46 1 5 0 39 282.432 3 ↓
Mid Mid (pH 6-8) 0.40 1.89 -42.64 2 5 1 43 283.44 3 ↓

Analogs

43141139
43141139
48042119
48042119

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-4-(2-piperazin-1-ylacetyl)piperazine-1-carboxamide N-ethyl-4-(2-piperazin-1-ylacety…

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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) -0.54 1.06 -47.55 3 7 1 72 284.384 3 ↓
Hi High (pH 8-9.5) -0.54 -0.3 -12.43 2 7 0 68 283.376 3 ↓

Analogs

47532896
47532896

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Popular Name: 2-methoxy-1-[4-(2-piperazin-1-ylacetyl)piperazin-1-yl]ethanone 2-methoxy-1-[4-(2-piperazin-1-yl…

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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) -1.81 1.48 -49.92 2 7 1 70 285.368 4 ↓
Hi High (pH 8-9.5) -1.81 0.11 -14.63 1 7 0 65 284.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[4-(2-piperazin-1-ylacetyl)piperazin-1-yl]butan-1-one 3-methyl-1-[4-(2-piperazin-1-yla…

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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) -0.14 3.46 -46.15 2 6 1 60 297.423 4 ↓
Hi High (pH 8-9.5) -0.14 2.09 -11.1 1 6 0 56 296.415 4 ↓

Analogs

19426393
19426393

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Popular Name: 2-(dimethylamino)-1-[4-(2-piperazin-1-ylacetyl)piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-(2-pipera…

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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) -1.77 2.76 -87.06 3 7 2 65 299.419 4 ↓
Hi High (pH 8-9.5) -1.77 1.4 -44.47 2 7 1 60 298.411 4 ↓
Hi High (pH 8-9.5) -1.77 0.37 -47.14 2 7 1 64 298.411 4 ↓

Analogs

43141139
43141139
48042119
48042119

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-4-(2-piperazin-1-ylacetyl)piperazine-1-carboxamide N,N-dimethyl-4-(2-piperazin-1-yl…

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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 1.65 -48.3 2 7 1 64 284.384 2 ↓
Hi High (pH 8-9.5) -1.61 0.28 -13.16 1 7 0 59 283.376 2 ↓

Analogs

41303650
41303650
41864291
41864291
48959273
48959273
60029864
60029864
19677071
19677071

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazin-1-yl-1-(4-propylsulfonylpiperazin-1-yl)ethanone 2-piperazin-1-yl-1-(4-propylsulf…

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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) -0.86 0.58 -51.24 2 7 1 78 319.451 5 ↓
Hi High (pH 8-9.5) -0.86 -0.78 -15.71 1 7 0 73 318.443 5 ↓

Analogs

39080365
39080365

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazin-1-yl-1-(4-prop-2-ynylpiperazin-1-yl)ethanone 2-piperazin-1-yl-1-(4-prop-2-yny…

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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) -0.96 1.22 -44.09 2 5 1 43 251.354 3 ↓
Hi High (pH 8-9.5) -0.96 -0.14 -9.43 1 5 0 39 250.346 3 ↓
Lo Low (pH 4.5-6) -0.96 3.46 -91.74 3 5 2 45 252.362 3 ↓

Analogs

49900388
49900388
49900431
49900431
51762797
51762797
51762810
51762810
34867970
34867970

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) -1.26 0.9 -47.68 2 7 1 70 285.368 5 ↓
Hi High (pH 8-9.5) -1.26 -0.46 -12.74 1 7 0 65 284.36 5 ↓
Lo Low (pH 4.5-6) -1.26 3.03 -96.18 3 7 2 71 286.376 5 ↓

Parameters Provided:

ring.id = 28734
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 = 28734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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