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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanol (1S,2S)-2-[(4-tert-butylpiperazi…

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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) 3.06 4.95 -32.03 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 5.47 -29.73 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 3.34 -2.03 1 3 0 27 268.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanol (1S,2R)-2-[(4-tert-butylpiperazi…

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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) 3.06 5.03 -31.48 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 5.39 -28.77 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 3.25 -2.23 1 3 0 27 268.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanol (1R,2S)-2-[(4-tert-butylpiperazi…

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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) 3.06 4.99 -31.74 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 5.45 -28.81 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 3.33 -2.28 1 3 0 27 268.445 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cycloheptanol (1R,2R)-2-[(4-tert-butylpiperazi…

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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) 3.06 4.94 -32.07 2 3 1 28 269.453 3 ↓
Hi High (pH 8-9.5) 3.06 3.34 -2.03 1 3 0 27 268.445 3 ↓
Hi High (pH 8-9.5) 3.06 5.47 -29.75 2 3 1 28 269.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-2-[[4-[(1R)-1-methylprop…

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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) 2.59 5.9 -93.8 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.59 3.97 -43.38 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-2-[[4-[(1S)-1-methylprop…

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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) 2.59 6.08 -93.48 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.59 4.17 -43.43 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-2-[[4-[(1R)-1-methylprop…

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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) 2.59 6.11 -93.3 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.59 4.31 -43.21 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-2-[[4-[(1S)-1-methylprop…

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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) 2.59 6.12 -93.27 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.59 4.23 -43.24 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-N-methyl-2-[[4-[(1R)-1-m…

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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 8.11 -85.72 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.17 -37.61 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-N-methyl-2-[[4-[(1S)-1-m…

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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 8.11 -85.73 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.22 -37.64 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-N-methyl-2-[[4-[(1R)-1-m…

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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 7.98 -88.01 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.18 -37.67 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-N-methyl-2-[[4-[(1S)-1-m…

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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 7.99 -87.99 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.1 -37.71 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[4-[(1R)-1-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) 3.88 8.95 -84.91 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.88 7.02 -36.21 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[4-[(1S)-1-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) 3.88 8.95 -84.89 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.88 7.06 -36.2 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[4-[(1R)-1-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) 3.88 8.81 -86.87 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.88 7.01 -36.14 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[4-[(1S)-1-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) 3.88 8.64 -87.02 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.88 6.74 -36.06 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[4-[(1R)-1-methylprop…

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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) 3.09 5.73 -30.8 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.09 3.8 -1.86 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.09 5.55 -31.91 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanol (1S,2S)-2-[[4-[(1S)-1-methylprop…

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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) 3.09 5.84 -30.73 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.09 3.94 -1.81 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.09 5.59 -32.04 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanol (1S,2R)-2-[[4-[(1R)-1-methylprop…

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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) 3.09 5.89 -29.84 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.09 4.09 -1.95 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.09 5.7 -31.55 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cycloheptanol (1S,2R)-2-[[4-[(1S)-1-methylprop…

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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) 3.09 5.81 -29.91 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.09 3.97 -1.99 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.09 5.67 -31.52 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1S,2S)-2-[(4-isobutylpiperazin-…

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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) 2.51 6.4 -94.96 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.51 4.44 -43.84 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1S,2R)-2-[(4-isobutylpiperazin-…

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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) 2.51 6.28 -95.17 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.51 4.3 -43.46 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1R,2S)-2-[(4-isobutylpiperazin-…

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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) 2.51 6.28 -95.11 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.51 4.31 -43.55 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1R,2R)-2-[(4-isobutylpiperazin-…

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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) 2.51 6.81 -92.64 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.51 4.78 -43.59 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]-N-methyl-cycloheptanamine (1S,2S)-2-[(4-isobutylpiperazin-…

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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 8.44 -87.47 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.42 6.47 -37.97 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]-N-methyl-cycloheptanamine (1S,2R)-2-[(4-isobutylpiperazin-…

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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 8.14 -89.91 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.42 6.17 -37.96 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]-N-methyl-cycloheptanamine (1R,2S)-2-[(4-isobutylpiperazin-…

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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 8.32 -89.56 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.42 6.37 -38.03 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]-N-methyl-cycloheptanamine (1R,2R)-2-[(4-isobutylpiperazin-…

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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 8.6 -87.54 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.42 6.57 -38.03 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-ethyl-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1R,2R)-N-ethyl-2-[(4-isobutylpi…

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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) 3.79 9.38 -86.8 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.79 7.44 -36.59 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[(4-isobutylpi…

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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) 3.79 9.25 -88.32 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.79 7.27 -36.44 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-ethyl-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1R,2S)-N-ethyl-2-[(4-isobutylpi…

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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) 3.79 9.25 -88.36 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.79 7.28 -36.47 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[(4-isobutylpi…

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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) 3.79 9.35 -86.59 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 3.79 7.42 -36.69 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanol (1S,2S)-2-[(4-isobutylpiperazin-…

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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) 3.00 6.17 -32.54 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.00 4.2 -1.95 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.00 5.9 -32.24 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanol (1S,2R)-2-[(4-isobutylpiperazin-…

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 6.09 -31.69 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.00 4.11 -2.11 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.00 5.91 -31.71 2 3 1 28 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanol (1R,2S)-2-[(4-isobutylpiperazin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 6.05 -31.74 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.00 5.85 -31.94 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.00 4.09 -2.24 1 3 0 27 268.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cycloheptanol (1R,2R)-2-[(4-isobutylpiperazin-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 6.26 -32.64 2 3 1 28 269.453 4 ↓
Hi High (pH 8-9.5) 3.00 4.37 -1.91 1 3 0 27 268.445 4 ↓
Hi High (pH 8-9.5) 3.00 5.82 -32.23 2 3 1 28 269.453 4 ↓

Parameters Provided:

ring.id = 114689
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 = 114689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114689&filter.purchasability=annotated

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