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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanol (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) 2.05 3.91 -30.71 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 1.77 -2.47 1 3 0 27 240.391 3 ↓
Hi High (pH 8-9.5) 2.05 3.89 -28.97 2 3 1 28 241.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanol (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) 2.05 3.76 -33.58 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 3.73 -29.62 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 1.6 -2.7 1 3 0 27 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanol (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) 2.05 3.71 -34.24 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 3.7 -29.77 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 1.58 -2.72 1 3 0 27 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanol (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) 2.05 3.91 -31.21 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 3.9 -29.23 2 3 1 28 241.399 3 ↓
Hi High (pH 8-9.5) 2.05 1.75 -2.4 1 3 0 27 240.391 3 ↓

Analogs

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Popular Name: (2S,6R)-1-(cyclopentylmethyl)-2,6-dimethyl-piperazine (2S,6R)-1-(cyclopentylmethyl)-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) 2.08 3.81 -37.49 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: (2S,6S)-1-(cyclopentylmethyl)-2,6-dimethyl-piperazine (2S,6S)-1-(cyclopentylmethyl)-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) 2.08 4.09 -36.42 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: (2R,6R)-1-(cyclopentylmethyl)-2,6-dimethyl-piperazine (2R,6R)-1-(cyclopentylmethyl)-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) 2.08 4.21 -36.48 2 2 1 20 197.346 2 ↓

Analogs

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Popular Name: (2R)-2-cyclopentyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanamine (2R)-2-cyclopentyl-2-[4-[(1R)-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) 2.02 5.65 -107.37 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 2.02 3.93 -42.57 3 3 1 34 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanamine (2R)-2-cyclopentyl-2-[4-[(1S)-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) 2.02 5.6 -107.66 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 2.02 3.68 -42.34 3 3 1 34 254.442 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopentyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanamine (2S)-2-cyclopentyl-2-[4-[(1R)-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) 2.02 5.31 -97.37 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 2.02 3.24 -42.02 3 3 1 34 254.442 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopentyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanamine (2S)-2-cyclopentyl-2-[4-[(1S)-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) 2.02 5.26 -96.98 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 2.02 3.33 -41.96 3 3 1 34 254.442 5 ↓

Analogs

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Popular Name: 1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanecarbaldehyde 1-[[4-[(1R)-1-methylpropyl]piper…

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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) 2.75 7.17 -38.11 1 3 1 25 253.41 5 ↓
Hi High (pH 8-9.5) 2.75 5.26 -3.61 0 3 0 24 252.402 5 ↓

Analogs

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Popular Name: 1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanecarbaldehyde 1-[[4-[(1S)-1-methylpropyl]piper…

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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) 2.75 7.17 -38 1 3 1 25 253.41 5 ↓
Hi High (pH 8-9.5) 2.75 5.2 -3.58 0 3 0 24 252.402 5 ↓

Analogs

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Popular Name: N-methyl-1-[1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanamine N-methyl-1-[1-[[4-[(1R)-1-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) 2.71 7.86 -85.74 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.71 5.95 -35.86 2 3 1 23 268.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanamine N-methyl-1-[1-[[4-[(1S)-1-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) 2.71 7.86 -85.53 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.71 5.88 -35.99 2 3 1 23 268.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]ethanamine N-[[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) 2.74 8.71 -85.55 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 2.74 6.8 -34.6 2 3 1 23 282.496 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]ethanamine N-[[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) 2.74 8.71 -85.3 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 2.74 6.74 -34.72 2 3 1 23 282.496 7 ↓

Analogs

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Popular Name: N-[[1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]propan-1-amine N-[[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) 3.24 9.49 -86.44 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.24 7.63 -35.52 2 3 1 23 296.523 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]propan-1-amine N-[[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) 3.24 9.47 -86.76 3 3 2 24 297.531 8 ↓
Hi High (pH 8-9.5) 3.24 7.55 -35.42 2 3 1 23 296.523 8 ↓

Analogs

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Popular Name: N-[[1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]propan-2-amine N-[[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) 3.38 9.24 -84.24 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.38 7.31 -33.08 2 3 1 23 296.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methyl]propan-2-amine N-[[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) 3.38 9.23 -84.03 3 3 2 24 297.531 7 ↓
Hi High (pH 8-9.5) 3.38 7.24 -33.2 2 3 1 23 296.523 7 ↓

Analogs

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Popular Name: [1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanamine [1-[[4-[(1R)-1-methylpropyl]pipe…

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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) 1.73 5.85 -90.72 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.73 3.94 -41.27 3 3 1 34 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanamine [1-[[4-[(1S)-1-methylpropyl]pipe…

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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) 1.73 5.85 -90.51 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.73 3.88 -41.38 3 3 1 34 254.442 5 ↓

Analogs

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Popular Name: (1S,2S)-N-ethyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.87 7.61 -84.62 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.87 5.69 -35.54 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: (1S,2S)-N-ethyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.87 7.72 -84.66 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.87 5.84 -35.64 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: (1S,2R)-N-ethyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.87 7.3 -84.26 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.87 5.54 -35.96 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: (1S,2R)-N-ethyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.87 7.33 -84.03 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.87 5.41 -36.01 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: (1R,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-cyclopentanamine (1R,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) 3.37 8.38 -86.1 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.37 6.46 -36.4 2 3 1 23 282.496 7 ↓

Analogs

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Popular Name: (1S,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-cyclopentanamine (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) 3.37 8.06 -84.41 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.37 6.19 -36.63 2 3 1 23 282.496 7 ↓

Analogs

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Popular Name: (1R,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-cyclopentanamine (1R,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) 3.37 8.01 -86.17 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.37 6.11 -36.8 2 3 1 23 282.496 7 ↓

Analogs

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Popular Name: (1S,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]-N-propyl-cyclopentanamine (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) 3.37 8.51 -85.95 3 3 2 24 283.504 7 ↓
Hi High (pH 8-9.5) 3.37 6.63 -36.43 2 3 1 23 282.496 7 ↓

Analogs

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Popular Name: (1S,2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 1.58 4.87 -90.64 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.58 2.95 -42.32 3 3 1 34 240.415 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 1.58 4.88 -90.69 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.58 2.99 -42.35 3 3 1 34 240.415 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 1.58 4.89 -89.53 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.58 3 -42.51 3 3 1 34 240.415 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 1.58 4.93 -89.1 4 3 2 35 241.423 4 ↓
Hi High (pH 8-9.5) 1.58 3.05 -42.47 3 3 1 34 240.415 4 ↓

Analogs

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Popular Name: (1S,2S)-N-methyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.49 6.79 -85.55 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.49 4.86 -36.9 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.49 6.9 -85.63 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.49 5 -36.97 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.49 6.46 -85.23 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.49 4.7 -37.29 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanamine (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) 2.49 6.49 -84.85 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.49 4.58 -37.29 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanecarboxylic 1-[[4-[(1R)-1-methylpropyl]piper…

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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) 2.17 8.95 -51.64 1 4 0 48 268.401 5 ↓
Hi High (pH 8-9.5) 2.17 7.89 -35.69 1 4 0 48 268.401 5 ↓
Hi High (pH 8-9.5) 2.17 7.05 -47.68 0 4 -1 47 267.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanecarboxylic 1-[[4-[(1S)-1-methylpropyl]piper…

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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) 2.17 8.95 -51.86 1 4 0 48 268.401 5 ↓
Hi High (pH 8-9.5) 2.17 7.82 -35.57 1 4 0 48 268.401 5 ↓
Hi High (pH 8-9.5) 2.17 6.97 -47.62 0 4 -1 47 267.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanol [1-[[4-[(1R)-1-methylpropyl]pipe…

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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) 2.29 5.17 -32.44 2 3 1 28 255.426 5 ↓
Hi High (pH 8-9.5) 2.29 3.26 -1.75 1 3 0 27 254.418 5 ↓
Hi High (pH 8-9.5) 2.29 4.88 -35.56 2 3 1 28 255.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentyl]methanol [1-[[4-[(1S)-1-methylpropyl]pipe…

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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) 2.29 5.17 -32.55 2 3 1 28 255.426 5 ↓
Hi High (pH 8-9.5) 2.29 3.19 -1.71 1 3 0 27 254.418 5 ↓
Hi High (pH 8-9.5) 2.29 4.9 -35.51 2 3 1 28 255.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanol (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) 2.08 4.26 -29.9 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 2.33 -2.31 1 3 0 27 240.391 4 ↓
Hi High (pH 8-9.5) 2.08 4.49 -30.76 2 3 1 28 241.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanol (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) 2.08 4.27 -30.03 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 4.54 -30.72 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 2.38 -2.26 1 3 0 27 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanol (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) 2.08 4.07 -30.42 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 4.33 -33.66 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 2.16 -2.49 1 3 0 27 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanol (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) 2.08 4.07 -30.61 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 4.35 -33.68 2 3 1 28 241.399 4 ↓
Hi High (pH 8-9.5) 2.08 2.18 -2.5 1 3 0 27 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopentyl-2-(4-isobutylpiperazin-1-yl)ethanamine (2R)-2-cyclopentyl-2-(4-isobutyl…

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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) 1.93 5.94 -109.41 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.93 4 -42.84 3 3 1 34 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopentyl-2-(4-isobutylpiperazin-1-yl)ethanamine (2S)-2-cyclopentyl-2-(4-isobutyl…

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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) 1.93 5.5 -99.38 4 3 2 35 255.45 5 ↓
Hi High (pH 8-9.5) 1.93 3.53 -41.98 3 3 1 34 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-isobutylpiperazin-1-yl)methyl]cyclopentanecarbaldehyde 1-[(4-isobutylpiperazin-1-yl)met…

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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) 2.66 7.82 -35.56 1 3 1 25 253.41 5 ↓
Hi High (pH 8-9.5) 2.66 5.85 -4.93 0 3 0 24 252.402 5 ↓

Parameters Provided:

ring.id = 114688
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 = 114688 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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