UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3R)-1-[(2S)-2-(1-piperidyl)propyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(2S)-2-(1-piperidyl)pro…

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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) 0.92 4.3 -85.34 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.92 1.81 -41.94 3 3 1 34 226.388 4 ↓
Mid Mid (pH 6-8) 0.92 5.95 -107.53 4 3 2 35 227.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-[(2R)-2-(1-piperidyl)propyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(2R)-2-(1-piperidyl)pro…

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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) 0.92 4.18 -83.94 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.92 2.84 -41.56 3 3 1 34 226.388 4 ↓
Mid Mid (pH 6-8) 0.92 5.89 -104.55 4 3 2 35 227.396 4 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3S)-1-[2-(1-piperi…

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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 6.94 -79.23 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.75 7.19 -99.29 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.75 9.4 -189.07 4 3 3 25 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[2-(1-piperi…

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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 6.97 -79.64 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.75 7.21 -98.54 3 3 2 24 269.477 6 ↓
Mid Mid (pH 6-8) 2.75 9.43 -188.28 4 3 3 25 270.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3S)-1-[2-(1-piperi…

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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) 2.34 7.44 -82.69 3 3 2 24 269.477 7 ↓
Mid Mid (pH 6-8) 2.34 7.69 -103.14 3 3 2 24 269.477 7 ↓
Mid Mid (pH 6-8) 2.34 9.89 -192.54 4 3 3 25 270.485 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[2-(1-piperi…

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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) 2.34 7.53 -83.49 3 3 2 24 269.477 7 ↓
Mid Mid (pH 6-8) 2.34 9.88 -192.26 4 3 3 25 270.485 7 ↓
Mid Mid (pH 6-8) 2.34 5.3 -38.89 2 3 1 23 268.469 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3S)-1-[2-(1-piperid…

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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) 1.57 5.2 -82.14 3 3 2 24 227.396 5 ↓
Mid Mid (pH 6-8) 1.57 7.56 -186.88 4 3 3 25 228.404 5 ↓
Mid Mid (pH 6-8) 1.57 2.98 -38.7 2 3 1 23 226.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[2-(1-piperid…

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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) 1.57 5.17 -81.64 3 3 2 24 227.396 5 ↓
Mid Mid (pH 6-8) 1.57 7.63 -186.61 4 3 3 25 228.404 5 ↓
Mid Mid (pH 6-8) 1.57 5.41 -99.13 3 3 2 24 227.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[2-(1-piperidyl)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) 1.59 5.99 -80.93 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.59 3.76 -37.37 2 3 1 23 240.415 6 ↓
Mid Mid (pH 6-8) 1.59 6.24 -100.19 3 3 2 24 241.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[2-(1-piperidyl)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) 1.59 6.08 -81.5 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.59 6.21 -99.39 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.59 8.43 -188.17 4 3 3 25 242.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[2-(1-piperidyl)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) 2.10 6.74 -82.2 3 3 2 24 255.45 7 ↓
Mid Mid (pH 6-8) 2.10 6.99 -102.13 3 3 2 24 255.45 7 ↓
Mid Mid (pH 6-8) 2.10 9.2 -190.88 4 3 3 25 256.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[2-(1-piperidyl)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) 2.10 6.83 -83.03 3 3 2 24 255.45 7 ↓
Mid Mid (pH 6-8) 2.10 4.61 -38.91 2 3 1 23 254.442 7 ↓
Mid Mid (pH 6-8) 2.10 9.18 -190.62 4 3 3 25 256.458 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3S)-1-[2-(1-piperidyl)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) 2.24 6.52 -80.17 3 3 2 24 255.45 6 ↓
Mid Mid (pH 6-8) 2.24 6.77 -99.76 3 3 2 24 255.45 6 ↓
Mid Mid (pH 6-8) 2.24 4.3 -36.32 2 3 1 23 254.442 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[2-(1-piperidyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[2-(1-piperidyl)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) 2.24 6.6 -80.79 3 3 2 24 255.45 6 ↓
Mid Mid (pH 6-8) 2.24 6.74 -99.15 3 3 2 24 255.45 6 ↓
Mid Mid (pH 6-8) 2.24 8.95 -188.56 4 3 3 25 256.458 6 ↓

Analogs

22143915
22143915

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Popular Name: 1-(2-pyrrolidin-1-ylethyl)piperidin-4-amine 1-(2-pyrrolidin-1-ylethyl)piperi…

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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) 0.04 2.82 -85.6 4 3 2 35 199.342 3 ↓
Hi High (pH 8-9.5) 0.04 0.38 -41.89 3 3 1 34 198.334 3 ↓

Analogs

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Popular Name: 4-methyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic 4-methyl-1-(2-pyrrolidin-1-yleth…

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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 8.6 -123.92 2 4 1 49 241.355 4 ↓
Mid Mid (pH 6-8) 1.04 6.17 -56.53 1 4 0 48 240.347 4 ↓

Analogs

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Popular Name: 4-ethyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic 4-ethyl-1-(2-pyrrolidin-1-ylethy…

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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) 1.37 9.08 -123.44 2 4 1 49 255.382 5 ↓
Mid Mid (pH 6-8) 1.37 6.65 -55.66 1 4 0 48 254.374 5 ↓

Analogs

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Popular Name: 4-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic 4-propyl-1-(2-pyrrolidin-1-yleth…

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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 9.83 -123.83 2 4 1 49 269.409 6 ↓
Mid Mid (pH 6-8) 1.93 7.39 -55.74 1 4 0 48 268.401 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3S)-3-methyl-1-(2-pyrrolidin-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) 1.04 8.79 -111.9 2 4 1 49 241.355 4 ↓
Mid Mid (pH 6-8) 1.04 6.36 -48.37 1 4 0 48 240.347 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3R)-3-methyl-1-(2-pyrrolidin-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) 1.04 8.77 -111.14 2 4 1 49 241.355 4 ↓
Mid Mid (pH 6-8) 1.04 6.33 -48.12 1 4 0 48 240.347 4 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(2-pyrrolidin-1-y…

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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) 1.37 9.33 -87.16 2 4 1 49 255.382 5 ↓
Mid Mid (pH 6-8) 1.37 6.89 -34.22 1 4 0 48 254.374 5 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(2-pyrrolidin-1-y…

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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) 1.37 9.38 -87.8 2 4 1 49 255.382 5 ↓
Mid Mid (pH 6-8) 1.37 6.95 -34.53 1 4 0 48 254.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3S)-3-propyl-1-(2-pyrrolidin-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) 1.93 10.05 -87.35 2 4 1 49 269.409 6 ↓
Mid Mid (pH 6-8) 1.93 7.68 -33.24 1 4 0 48 268.401 6 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic (3R)-3-propyl-1-(2-pyrrolidin-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) 1.93 9.99 -110.68 2 4 1 49 269.409 6 ↓
Mid Mid (pH 6-8) 1.93 7.56 -47.12 1 4 0 48 268.401 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[2-(1-piperidyl)ethyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[2-(1-piperidyl)…

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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) 1.27 8.79 -108.99 2 4 1 49 241.355 4 ↓
Mid Mid (pH 6-8) 1.27 6.58 -47.8 1 4 0 48 240.347 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[2-(1-piperidyl)ethyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[2-(1-piperidyl)…

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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) 1.27 8.75 -108.89 2 4 1 49 241.355 4 ↓
Mid Mid (pH 6-8) 1.27 6.54 -45.44 1 4 0 48 240.347 4 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[2-(1-piperidyl)ethyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[2-(1-piperidyl)e…

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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 9.29 -101.26 2 4 1 49 255.382 5 ↓
Mid Mid (pH 6-8) 1.61 7.07 -41.05 1 4 0 48 254.374 5 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[2-(1-piperidyl)ethyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[2-(1-piperidyl)e…

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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 9.24 -107.69 2 4 1 49 255.382 5 ↓
Mid Mid (pH 6-8) 1.61 7.02 -46.67 1 4 0 48 254.374 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(1-piperidyl)ethyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[2-(1-piperidyl)ethyl]-3-…

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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 10.06 -101.22 2 4 1 49 269.409 6 ↓
Mid Mid (pH 6-8) 2.17 7.85 -41.33 1 4 0 48 268.401 6 ↓

Analogs

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Popular Name: (3R)-1-[2-(1-piperidyl)ethyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[2-(1-piperidyl)ethyl]-3-…

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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 10.01 -107.6 2 4 1 49 269.409 6 ↓
Mid Mid (pH 6-8) 2.17 7.79 -46.23 1 4 0 48 268.401 6 ↓

Analogs

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Popular Name: (3R,4R)-4-methyl-1-(2-pyrrolidin-1-ylethyl)piperidin-3-amine (3R,4R)-4-methyl-1-(2-pyrrolidin…

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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) 0.52 5.68 -102.83 4 3 2 35 213.369 3 ↓
Hi High (pH 8-9.5) 0.52 0.94 -1.32 2 3 0 32 211.353 3 ↓
Mid Mid (pH 6-8) 0.52 4.05 -89.96 4 3 2 35 213.369 3 ↓

Analogs

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Popular Name: (3R,4S)-4-methyl-1-(2-pyrrolidin-1-ylethyl)piperidin-3-amine (3R,4S)-4-methyl-1-(2-pyrrolidin…

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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) 0.52 5.36 -106.89 4 3 2 35 213.369 3 ↓
Hi High (pH 8-9.5) 0.52 0.68 -1.43 2 3 0 32 211.353 3 ↓
Mid Mid (pH 6-8) 0.52 3.44 -88.93 4 3 2 35 213.369 3 ↓

Analogs

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Popular Name: 2-[(2S)-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]ethanamine 2-[(2S)-1-(2-pyrrolidin-1-ylethy…

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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) 0.74 4.58 -101.9 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.74 3.79 -104 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.74 6.23 -200.33 5 3 3 37 228.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]ethanamine 2-[(2R)-1-(2-pyrrolidin-1-ylethy…

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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) 0.74 4.09 -94.95 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.74 1.63 -42.57 3 3 1 34 226.388 5 ↓
Mid Mid (pH 6-8) 0.74 3.79 -102.36 4 3 2 35 227.396 5 ↓

Analogs

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Popular Name: [(2R,6R)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2R,6R)-6-methyl-1-(2-pyrrolidi…

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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) 0.80 4.36 -103.26 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.80 1.9 -41.49 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.80 5.78 -217.48 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2R,6S)-6-methyl-1-(2-pyrrolidi…

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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) 0.80 4.38 -103.41 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.80 2.01 -41.24 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.80 6.13 -220.7 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2S,6R)-6-methyl-1-(2-pyrrolidi…

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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) 0.80 4.32 -103.82 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.80 1.86 -41.38 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.80 6.15 -221.12 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2S,6S)-6-methyl-1-(2-pyrrolidi…

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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) 0.80 4.26 -103.02 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.80 1.83 -39.48 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.80 5.83 -216.64 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]ethanamine 2-[(3R)-1-(2-pyrrolidin-1-ylethy…

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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) 0.62 6.4 -179.71 5 3 3 37 228.404 5 ↓
Mid Mid (pH 6-8) 0.62 3.95 -94.21 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.62 4.17 -83.54 4 3 2 35 227.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]ethanamine 2-[(3S)-1-(2-pyrrolidin-1-ylethy…

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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) 0.62 6.41 -179.56 5 3 3 37 228.404 5 ↓
Mid Mid (pH 6-8) 0.62 3.95 -94.14 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.62 4.18 -83.48 4 3 2 35 227.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-3-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2S,3R)-3-methyl-1-(2-pyrrolidi…

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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) 0.72 4.32 -99.45 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.72 1.87 -44.27 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.72 6.08 -211.99 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-methyl-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]methanamine [(2S,3S)-3-methyl-1-(2-pyrrolidi…

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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) 0.72 4.58 -104.06 4 3 2 35 227.396 4 ↓
Hi High (pH 8-9.5) 0.72 2.13 -41.5 3 3 1 34 226.388 4 ↓
Lo Low (pH 4.5-6) 0.72 6.42 -224.03 5 3 3 37 228.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]methanamine [(3R,6R)-6-methyl-1-(2-pyrrolidi…

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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 3.84 -90.35 4 3 2 35 227.396 4 ↓
Mid Mid (pH 6-8) 0.68 1.39 -44.09 3 3 1 34 226.388 4 ↓
Mid Mid (pH 6-8) 0.68 3.5 -101.4 4 3 2 35 227.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]methanamine [(3R,6S)-6-methyl-1-(2-pyrrolidi…

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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 4.14 -90.08 4 3 2 35 227.396 4 ↓
Mid Mid (pH 6-8) 0.68 3.81 -101.54 4 3 2 35 227.396 4 ↓
Mid Mid (pH 6-8) 0.68 1.69 -43.76 3 3 1 34 226.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6R)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]methanamine [(3S,6R)-6-methyl-1-(2-pyrrolidi…

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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 4.14 -90.01 4 3 2 35 227.396 4 ↓
Mid Mid (pH 6-8) 0.68 1.69 -43.36 3 3 1 34 226.388 4 ↓
Mid Mid (pH 6-8) 0.68 3.81 -100.79 4 3 2 35 227.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,6S)-6-methyl-1-(2-pyrrolidin-1-ylethyl)-3-piperidyl]methanamine [(3S,6S)-6-methyl-1-(2-pyrrolidi…

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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 3.82 -90.28 4 3 2 35 227.396 4 ↓
Mid Mid (pH 6-8) 0.68 1.37 -43.7 3 3 1 34 226.388 4 ↓
Mid Mid (pH 6-8) 0.68 3.49 -100.87 4 3 2 35 227.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(2-pyrrolidin-1-ylethyl)-4-piperidyl]ethanamine 2-[1-(2-pyrrolidin-1-ylethyl)-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) 0.81 6.43 -175.67 5 3 3 37 228.404 5 ↓
Mid Mid (pH 6-8) 0.81 4.2 -82.17 4 3 2 35 227.396 5 ↓
Mid Mid (pH 6-8) 0.81 3.98 -92.18 4 3 2 35 227.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[1-(2-pyrrolidin-1-ylethyl)-4-piperidyl]ethanamine N-methyl-2-[1-(2-pyrrolidin-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) 1.79 8.29 -172.39 4 3 3 25 242.431 6 ↓
Mid Mid (pH 6-8) 1.79 6.07 -77.95 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.79 5.85 -88.38 3 3 2 24 241.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(2-pyrrolidin…

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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 6.52 -97.75 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.73 4.06 -39 2 3 1 23 240.415 6 ↓
Mid Mid (pH 6-8) 1.73 5.66 -99.77 3 3 2 24 241.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-1-(2-pyrrolidin-1-ylethyl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(2-pyrrolidin…

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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 5.98 -91.12 3 3 2 24 241.423 6 ↓
Mid Mid (pH 6-8) 1.73 3.52 -37.8 2 3 1 23 240.415 6 ↓
Mid Mid (pH 6-8) 1.73 5.66 -98.51 3 3 2 24 241.423 6 ↓

Parameters Provided:

ring.id = 14275
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 = 14275 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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