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Analogs

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Popular Name: N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-(2-pyridylmethyl)pyrr…

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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) 0.77 4.82 -32.37 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 0.77 5.54 -88.14 3 3 2 34 221.348 5 ↓
Lo Low (pH 4.5-6) 0.77 6.6 -105.49 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-(2-pyridylmethyl)pyrr…

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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) 0.77 5.02 -40.23 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 0.77 5.29 -92 3 3 2 34 221.348 5 ↓
Lo Low (pH 4.5-6) 0.77 6.92 -113.87 3 3 2 34 221.348 5 ↓

Analogs

42390407
42390407
42390411
42390411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-[(4-methoxy-3,5-dimet…

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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) 1.97 6.28 -86.9 3 4 2 43 279.428 6 ↓
Mid Mid (pH 6-8) 1.97 5.99 -40.53 2 4 1 42 278.42 6 ↓

Analogs

42390407
42390407
42390411
42390411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-[(4-methoxy-3,5-dimet…

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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) 1.97 4.89 -91.47 3 4 2 43 279.428 6 ↓
Mid Mid (pH 6-8) 1.97 4.52 -43.27 2 4 1 42 278.42 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-(2-pyridylmethyl)pyrr…

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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 5.57 -33.02 2 3 1 33 234.367 6 ↓
Mid Mid (pH 6-8) 1.27 6.3 -89.93 3 3 2 34 235.375 6 ↓
Lo Low (pH 4.5-6) 1.27 7.37 -107.74 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-(2-pyridylmethyl)pyrr…

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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 5.77 -41.09 2 3 1 33 234.367 6 ↓
Mid Mid (pH 6-8) 1.27 6.04 -93.99 3 3 2 34 235.375 6 ↓
Lo Low (pH 4.5-6) 1.27 7.67 -116.53 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-[(4-methoxy-3,5-dimet…

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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) 2.47 7.03 -88.44 3 4 2 43 293.455 7 ↓
Mid Mid (pH 6-8) 2.47 6.75 -41.26 2 4 1 42 292.447 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-[(4-methoxy-3,5-dimet…

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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) 2.47 6.89 -87.98 3 4 2 43 293.455 7 ↓
Mid Mid (pH 6-8) 2.47 6.55 -40.69 2 4 1 42 292.447 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-(2-pyridylmethyl)pyrr…

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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) 1.42 5.34 -31.46 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.42 6.07 -87.55 3 3 2 34 235.375 5 ↓
Lo Low (pH 4.5-6) 1.42 7.15 -104.65 3 3 2 34 235.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-(2-pyridylmethyl)pyrr…

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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) 1.42 5.55 -38.62 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.42 5.82 -91.46 3 3 2 34 235.375 5 ↓
Lo Low (pH 4.5-6) 1.42 7.44 -112.86 3 3 2 34 235.375 5 ↓

Analogs

42390407
42390407
42390411
42390411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-[(4-methoxy-3,5-dimet…

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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) 2.62 6.76 -85.24 3 4 2 43 293.455 6 ↓
Mid Mid (pH 6-8) 2.62 6.52 -37.81 2 4 1 42 292.447 6 ↓

Analogs

42390407
42390407
42390411
42390411

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-[(4-methoxy-3,5-dimet…

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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) 2.62 6.5 -86.14 3 4 2 43 293.455 6 ↓
Mid Mid (pH 6-8) 2.62 6.16 -39.06 2 4 1 42 292.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S)-1-(2-pyridylme…

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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 5.77 -29.78 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.93 6.49 -86.84 3 3 2 34 249.402 5 ↓
Lo Low (pH 4.5-6) 1.93 7.57 -103.47 3 3 2 34 249.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R)-1-(2-pyridylme…

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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 5.98 -37.5 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.93 6.25 -90.7 3 3 2 34 249.402 5 ↓
Lo Low (pH 4.5-6) 1.93 7.86 -111.78 3 3 2 34 249.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S)-1-(2-pyridylme…

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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) 1.52 6.27 -33 2 3 1 33 248.394 6 ↓
Mid Mid (pH 6-8) 1.52 6.99 -90.31 3 3 2 34 249.402 6 ↓
Lo Low (pH 4.5-6) 1.52 8.05 -108.63 3 3 2 34 249.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R)-1-(2-pyridylme…

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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) 1.52 6.45 -40.75 2 3 1 33 248.394 6 ↓
Mid Mid (pH 6-8) 1.52 6.72 -94.25 3 3 2 34 249.402 6 ↓
Lo Low (pH 4.5-6) 1.52 8.35 -117.11 3 3 2 34 249.402 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2S)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-(2-pyridylm…

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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) 0.38 4.49 -28.94 2 4 1 39 250.366 7 ↓
Mid Mid (pH 6-8) 0.38 4.68 -87.55 3 4 2 43 251.374 7 ↓
Mid Mid (pH 6-8) 0.38 3.96 -31.96 2 4 1 42 250.366 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2R)-1-(2-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-(2-pyridylm…

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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) 0.38 4.7 -27.77 2 4 1 39 250.366 7 ↓
Mid Mid (pH 6-8) 0.38 4.42 -89.93 3 4 2 43 251.374 7 ↓
Mid Mid (pH 6-8) 0.38 4.15 -40.43 2 4 1 42 250.366 7 ↓

Analogs

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Popular Name: (3R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(4-methoxy-3,5-dimethyl-…

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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) 1.76 7.4 -44.39 1 5 0 67 278.352 4 ↓
Hi High (pH 8-9.5) 1.76 4.9 -49.17 0 5 -1 65 277.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(4-methoxy-3,5-dimethyl-…

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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) 1.76 7.4 -44.88 1 5 0 67 278.352 4 ↓
Hi High (pH 8-9.5) 1.76 4.85 -47.27 0 5 -1 65 277.344 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(2-pyridylmethyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(2-pyridylmethyl…

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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) 0.56 6.76 -43.92 1 4 0 57 220.272 3 ↓
Hi High (pH 8-9.5) 0.56 4.23 -46.52 0 4 -1 56 219.264 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(2-pyridylmethyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(2-pyridylmethyl…

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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) 0.56 6.74 -47.83 1 4 0 57 220.272 3 ↓
Hi High (pH 8-9.5) 0.56 4.28 -52.14 0 4 -1 56 219.264 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[(4-methoxy-3,5-d…

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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 7.68 -44.44 1 5 0 67 292.379 5 ↓
Hi High (pH 8-9.5) 2.10 5.13 -52.48 0 5 -1 65 291.371 5 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[(4-methoxy-3,5-d…

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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 7.63 -42.05 1 5 0 67 292.379 5 ↓
Hi High (pH 8-9.5) 2.10 5.08 -45.15 0 5 -1 65 291.371 5 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-2-amino-1-(2-pyridyl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1S)-2-amino-1-(2-pyridy…

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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) -0.29 3.6 -86.7 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) -0.29 0.13 -4.8 2 4 0 45 234.347 4 ↓
Mid Mid (pH 6-8) -0.29 1.19 -38.06 3 4 1 47 235.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-2-amino-1-(2-pyridyl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S)-2-amino-1-(2-pyridy…

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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) -0.29 3.46 -86.94 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) -0.29 0.05 -5.13 2 4 0 45 234.347 4 ↓
Mid Mid (pH 6-8) -0.29 1.08 -38.45 3 4 1 47 235.355 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2S)-2-amino-1-(2-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2S)-2-amino-1-(2-pyr…

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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) 0.11 3.69 -84.82 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.11 0.87 -4.14 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.11 1.29 -35.31 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-2-amino-1-(2-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-2-amino-1-(2-pyr…

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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) 0.11 3.82 -88.08 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.11 0.83 -3.85 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.11 1.16 -43.17 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2S)-2-amino-1-(2-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-2-amino-1-(2-pyr…

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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) 0.11 4.02 -92.65 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.11 1.39 -4.26 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.11 1.58 -44.46 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R)-2-amino-1-(2-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2R)-2-amino-1-(2-pyr…

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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) 0.11 3.32 -92.4 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.11 0.58 -4.51 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.11 0.92 -42.39 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2S)-2-amino-1-(2-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2S)-2-amino-1-(2-pyr…

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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) 0.64 4.81 -87.61 4 4 2 48 264.417 5 ↓
Mid Mid (pH 6-8) 0.64 2.43 -35.24 3 4 1 47 263.409 5 ↓
Lo Low (pH 4.5-6) 0.64 5.03 -175.8 5 4 3 49 265.425 5 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-2-amino-1-(2-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-2-amino-1-(2-pyr…

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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) 0.64 5.21 -85.4 4 4 2 48 264.417 5 ↓
Mid Mid (pH 6-8) 0.64 2.81 -35.55 3 4 1 47 263.409 5 ↓
Lo Low (pH 4.5-6) 0.64 5.17 -176.86 5 4 3 49 265.425 5 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2S)-2-amino-1-(2-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-2-amino-1-(2-pyr…

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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) 0.64 4.81 -90.33 4 4 2 48 264.417 5 ↓
Mid Mid (pH 6-8) 0.64 2.41 -38.77 3 4 1 47 263.409 5 ↓
Lo Low (pH 4.5-6) 0.64 5.09 -179.26 5 4 3 49 265.425 5 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R)-2-amino-1-(2-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2R)-2-amino-1-(2-pyr…

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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) 0.64 4.45 -84.89 4 4 2 48 264.417 5 ↓
Mid Mid (pH 6-8) 0.64 2.06 -37.26 3 4 1 47 263.409 5 ↓
Lo Low (pH 4.5-6) 0.64 3.94 -174.39 5 4 3 49 265.425 5 ↓

Analogs

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Popular Name: (3R)-1-[(3,6-dichloro-2-pyridyl)methyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3,6-dichloro-2-pyridyl)…

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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) 2.76 5.31 -35.09 1 3 1 21 275.203 3 ↓
Hi High (pH 8-9.5) 2.76 2.91 -3.55 0 3 0 19 274.195 3 ↓
Lo Low (pH 4.5-6) 2.76 7.82 -101.39 2 3 2 22 276.211 3 ↓

Analogs

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Popular Name: (3S)-1-[(3,6-dichloro-2-pyridyl)methyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3,6-dichloro-2-pyridyl)…

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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) 2.76 5.33 -35.79 1 3 1 21 275.203 3 ↓
Hi High (pH 8-9.5) 2.76 2.93 -3.49 0 3 0 19 274.195 3 ↓
Lo Low (pH 4.5-6) 2.76 7.83 -100.99 2 3 2 22 276.211 3 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine 5-chloro-6-[[(3R)-3-(dimethylami…

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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) 1.56 3.73 -28.57 3 4 1 47 255.773 3 ↓
Hi High (pH 8-9.5) 1.56 1.23 -4.5 2 4 0 45 254.765 3 ↓
Mid Mid (pH 6-8) 1.56 4.12 -77.42 4 4 2 48 256.781 3 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine 5-chloro-6-[[(3S)-3-(dimethylami…

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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) 1.56 3.76 -28.72 3 4 1 47 255.773 3 ↓
Hi High (pH 8-9.5) 1.56 1.26 -4.28 2 4 0 45 254.765 3 ↓
Mid Mid (pH 6-8) 1.56 3.65 -35.81 3 4 1 47 255.773 3 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-methyl-pyridin-2-amine 5-chloro-6-[[(3S)-3-(dimethylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 4.27 -28.48 2 4 1 33 269.8 4 ↓
Hi High (pH 8-9.5) 1.94 1.76 -4.66 1 4 0 31 268.792 4 ↓
Mid Mid (pH 6-8) 1.94 4.16 -35.94 2 4 1 33 269.8 4 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-methyl-pyridin-2-amine 5-chloro-6-[[(3R)-3-(dimethylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 4.6 -28.22 2 4 1 33 269.8 4 ↓
Hi High (pH 8-9.5) 1.94 2.2 -4.29 1 4 0 31 268.792 4 ↓
Mid Mid (pH 6-8) 1.94 5.09 -77.02 3 4 2 34 270.808 4 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-ethyl-pyridin-2-amine 5-chloro-6-[[(3S)-3-(dimethylami…

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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) 2.31 5.08 -28.15 2 4 1 33 283.827 5 ↓
Hi High (pH 8-9.5) 2.31 2.56 -4.22 1 4 0 31 282.819 5 ↓
Mid Mid (pH 6-8) 2.31 4.96 -35.49 2 4 1 33 283.827 5 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-ethyl-pyridin-2-amine 5-chloro-6-[[(3R)-3-(dimethylami…

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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) 2.31 5.4 -27.8 2 4 1 33 283.827 5 ↓
Hi High (pH 8-9.5) 2.31 3 -3.87 1 4 0 31 282.819 5 ↓
Mid Mid (pH 6-8) 2.31 5.42 -35.1 2 4 1 33 283.827 5 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-propyl-pyridin-2-amine 5-chloro-6-[[(3S)-3-(dimethylami…

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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) 2.81 5.84 -28.16 2 4 1 33 297.854 6 ↓
Hi High (pH 8-9.5) 2.81 3.33 -3.97 1 4 0 31 296.846 6 ↓
Mid Mid (pH 6-8) 2.81 6.54 -78.25 3 4 2 34 298.862 6 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-propyl-pyridin-2-amine 5-chloro-6-[[(3R)-3-(dimethylami…

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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) 2.81 6.16 -27.87 2 4 1 33 297.854 6 ↓
Hi High (pH 8-9.5) 2.81 3.77 -3.67 1 4 0 31 296.846 6 ↓
Mid Mid (pH 6-8) 2.81 6.18 -34.93 2 4 1 33 297.854 6 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(diethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine 5-chloro-6-[[(3R)-3-(diethylamin…

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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) 2.31 5.14 -29.1 3 4 1 47 283.827 5 ↓
Hi High (pH 8-9.5) 2.31 2.76 -3.75 2 4 0 45 282.819 5 ↓
Mid Mid (pH 6-8) 2.31 4.88 -33.56 3 4 1 47 283.827 5 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(diethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine 5-chloro-6-[[(3S)-3-(diethylamin…

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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) 2.31 5.04 -28.99 3 4 1 47 283.827 5 ↓
Hi High (pH 8-9.5) 2.31 2.6 -4.11 2 4 0 45 282.819 5 ↓
Mid Mid (pH 6-8) 2.31 4.78 -33.31 3 4 1 47 283.827 5 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3R)-3-(diethylamino)pyrrolidin-1-yl]methyl]-N-methyl-pyridin-2-amine 5-chloro-6-[[(3R)-3-(diethylamin…

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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) 2.69 5.97 -29.08 2 4 1 33 297.854 6 ↓
Hi High (pH 8-9.5) 2.69 3.47 -3.71 1 4 0 31 296.846 6 ↓
Mid Mid (pH 6-8) 2.69 6.07 -74.96 3 4 2 34 298.862 6 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(diethylamino)pyrrolidin-1-yl]methyl]-N-methyl-pyridin-2-amine 5-chloro-6-[[(3S)-3-(diethylamin…

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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) 2.69 5.95 -28.69 2 4 1 33 297.854 6 ↓
Hi High (pH 8-9.5) 2.69 3.55 -3.75 1 4 0 31 296.846 6 ↓
Mid Mid (pH 6-8) 2.69 5.69 -33.23 2 4 1 33 297.854 6 ↓

Analogs

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Popular Name: 5-chloro-6-[[(3S)-3-(diethylamino)pyrrolidin-1-yl]methyl]-N-ethyl-pyridin-2-amine 5-chloro-6-[[(3S)-3-(diethylamin…

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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 6.78 -28.25 2 4 1 33 311.881 7 ↓
Hi High (pH 8-9.5) 3.06 4.29 -3.73 1 4 0 31 310.873 7 ↓
Mid Mid (pH 6-8) 3.06 6.39 -31.93 2 4 1 33 311.881 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-[[(3R)-3-(diethylamino)pyrrolidin-1-yl]methyl]-N-ethyl-pyridin-2-amine 5-chloro-6-[[(3R)-3-(diethylamin…

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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 6.85 -28.77 2 4 1 33 311.881 7 ↓
Hi High (pH 8-9.5) 3.06 4.39 -3.27 1 4 0 31 310.873 7 ↓
Mid Mid (pH 6-8) 3.06 6.46 -32.82 2 4 1 33 311.881 7 ↓

Parameters Provided:

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