UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-(3-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) 0.70 4.8 -41.35 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 0.70 6.59 -120.27 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-(3-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) 0.70 4.91 -38.5 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 0.70 6.71 -117.45 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-(3-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) 1.21 5.57 -42.36 2 3 1 33 234.367 6 ↓
Mid Mid (pH 6-8) 1.21 7.34 -123.03 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-(3-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) 1.21 5.66 -39.42 2 3 1 33 234.367 6 ↓
Mid Mid (pH 6-8) 1.21 7.46 -120.03 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-(3-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) 1.35 5.33 -40.38 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.35 7.13 -119.71 3 3 2 34 235.375 5 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-(3-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) 1.35 5.43 -36.98 2 3 1 33 234.367 5 ↓
Mid Mid (pH 6-8) 1.35 7.23 -116.61 3 3 2 34 235.375 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S)-1-(3-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) 1.86 5.75 -38.74 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.86 7.56 -118.37 3 3 2 34 249.402 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R)-1-(3-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) 1.86 4.61 -40.98 2 3 1 33 248.394 5 ↓
Mid Mid (pH 6-8) 1.86 6.93 -115.4 3 3 2 34 249.402 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S)-1-(3-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) 1.45 6.24 -42.04 2 3 1 33 248.394 6 ↓
Mid Mid (pH 6-8) 1.45 8.04 -123.59 3 3 2 34 249.402 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R)-1-(3-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) 1.45 6.34 -39.26 2 3 1 33 248.394 6 ↓
Mid Mid (pH 6-8) 1.45 8.14 -121.1 3 3 2 34 249.402 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2S)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-(3-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) 0.31 4.48 -32.48 2 4 1 39 250.366 7 ↓
Mid Mid (pH 6-8) 0.31 3.94 -40.52 2 4 1 42 250.366 7 ↓
Lo Low (pH 4.5-6) 0.31 5.73 -119.72 3 4 2 43 251.374 7 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2R)-1-(3-pyridylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-(3-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) 0.31 4.49 -33.65 2 4 1 39 250.366 7 ↓
Mid Mid (pH 6-8) 0.31 4.04 -39.08 2 4 1 42 250.366 7 ↓
Lo Low (pH 4.5-6) 0.31 5.84 -116.32 3 4 2 43 251.374 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 6.74 -41.57 1 4 1 44 255.725 4 ↓
Mid Mid (pH 6-8) 1.78 4.89 -9.11 0 4 0 42 254.717 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 6.47 -40.13 1 4 1 44 255.725 4 ↓
Mid Mid (pH 6-8) 1.78 4.28 -6.22 0 4 0 42 254.717 4 ↓

Analogs

36789043
36789043
36790526
36790526
36790527
36790527
37092743
37092743
37095024
37095024

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Popular Name: 2-Chloro-5-(pyrrolidin-1-ylmethyl)pyridine 2-Chloro-5-(pyrrolidin-1-ylmethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 9 0.87 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 8.8 0.87 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 8.8 0.87 Binding ≤ 10μM

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 6.09 -41.38 1 2 1 17 197.689 2 ↓

Analogs

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Popular Name: (3S)-1-[(2-cyano-3-pyridyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(2-cyano-3-pyridyl)methy…

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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) 0.66 7.03 -48.93 1 5 0 81 245.282 3 ↓
Mid Mid (pH 6-8) 0.66 4.58 -49.85 0 5 -1 80 244.274 3 ↓

Analogs

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Popular Name: (3R)-1-[(2-cyano-3-pyridyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(2-cyano-3-pyridyl)methy…

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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) 0.66 6.98 -49.16 1 5 0 81 245.282 3 ↓
Mid Mid (pH 6-8) 0.66 4.61 -50.49 0 5 -1 80 244.274 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(3-pyridylmethyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(3-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) 0.50 6.75 -49.88 1 4 0 57 220.272 3 ↓
Hi High (pH 8-9.5) 0.50 4.23 -45.77 0 4 -1 56 219.264 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(3-pyridylmethyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(3-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) 0.50 6.78 -48.55 1 4 0 57 220.272 3 ↓
Hi High (pH 8-9.5) 0.50 4.25 -44.93 0 4 -1 56 219.264 3 ↓

Analogs

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

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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) 0.99 7.49 -58.97 1 5 0 81 259.309 4 ↓
Mid Mid (pH 6-8) 0.99 5.13 -61.96 0 5 -1 80 258.301 4 ↓

Analogs

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

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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) 0.99 7.45 -47.82 1 5 0 81 259.309 4 ↓
Mid Mid (pH 6-8) 0.99 5.08 -49.48 0 5 -1 80 258.301 4 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(3-pyridylmethyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(3-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) 0.83 7.31 -48.19 1 4 0 57 234.299 4 ↓
Hi High (pH 8-9.5) 0.83 4.78 -50 0 4 -1 56 233.291 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(3-pyridylmethyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(3-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) 0.83 7.26 -47.31 1 4 0 57 234.299 4 ↓
Hi High (pH 8-9.5) 0.83 4.72 -43.89 0 4 -1 56 233.291 4 ↓

Analogs

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Popular Name: (3S)-1-[(2-cyano-3-pyridyl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(2-cyano-3-pyridyl)methy…

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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) 1.55 8.26 -58.99 1 5 0 81 273.336 5 ↓
Mid Mid (pH 6-8) 1.55 5.89 -62.47 0 5 -1 80 272.328 5 ↓

Analogs

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Popular Name: (3R)-1-[(2-cyano-3-pyridyl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(2-cyano-3-pyridyl)methy…

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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) 1.55 8.22 -47.82 1 5 0 81 273.336 5 ↓
Mid Mid (pH 6-8) 1.55 5.84 -49.82 0 5 -1 80 272.328 5 ↓

Analogs

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Popular Name: (3R)-1-[(1R)-2-amino-1-(3-pyridyl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(1R)-2-amino-1-(3-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) -0.36 2.7 -111.6 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) -0.36 -0.03 -4.31 2 4 0 45 234.347 4 ↓
Mid Mid (pH 6-8) -0.36 0.3 -47.27 3 4 1 47 235.355 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R)-2-amino-1-(3-pyridyl)ethyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R)-2-amino-1-(3-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) -0.36 2.73 -110.87 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) -0.36 -0 -3.99 2 4 0 45 234.347 4 ↓
Mid Mid (pH 6-8) -0.36 0.33 -47.87 3 4 1 47 235.355 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2S)-2-amino-1-(3-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-2-amino-1-(3-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) 0.04 3.81 -92.5 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.04 1.02 -3.42 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.04 1.41 -39.55 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R)-2-amino-1-(3-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2R)-2-amino-1-(3-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) 0.04 3.77 -102.44 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.04 -0.15 -3.52 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.04 0.2 -46.4 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2S)-2-amino-1-(3-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2S)-2-amino-1-(3-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) 0.04 3.85 -99.99 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.04 -0.08 -3.33 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.04 0.29 -46.17 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-2-amino-1-(3-pyridyl)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-2-amino-1-(3-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) 0.04 2.82 -91.63 4 4 2 48 250.39 4 ↓
Hi High (pH 8-9.5) 0.04 0.11 -3.73 2 4 0 45 248.374 4 ↓
Mid Mid (pH 6-8) 0.04 0.43 -44.39 3 4 1 47 249.382 4 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2S)-2-amino-1-(3-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2S)-2-amino-1-(3-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) 0.58 4.44 -91.93 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.58 1.82 -3.79 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.58 2.04 -38.15 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (3S)-1-[(1R,2R)-2-amino-1-(3-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1R,2R)-2-amino-1-(3-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) 0.58 4.55 -92.73 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.58 1.89 -3.74 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.58 2.16 -45.7 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2S)-2-amino-1-(3-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2S)-2-amino-1-(3-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) 0.58 4.49 -96.53 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.58 1.86 -3.97 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.58 2.1 -44.71 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R)-2-amino-1-(3-pyridyl)butyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(1S,2R)-2-amino-1-(3-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) 0.58 4.5 -92.13 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.58 1.75 -2.85 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.58 2.11 -38.87 3 4 1 47 263.409 5 ↓

Analogs

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

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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) 0.24 2.75 -95.47 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) 0.24 1.95 -34.91 3 4 1 47 235.355 4 ↓
Hi High (pH 8-9.5) 0.24 -0.04 -5.08 2 4 0 45 234.347 4 ↓

Analogs

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

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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) 0.24 3.44 -96.24 4 4 2 48 236.363 4 ↓
Hi High (pH 8-9.5) 0.24 2.37 -33.17 3 4 1 47 235.355 4 ↓
Hi High (pH 8-9.5) 0.24 0.56 -4.66 2 4 0 45 234.347 4 ↓

Analogs

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

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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) 1.67 4.8 -42.55 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.67 2.47 -4.57 0 3 0 19 239.75 3 ↓
Mid Mid (pH 6-8) 1.67 4.86 -40.55 1 3 1 21 240.758 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.67 4.85 -43.17 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.67 2.5 -4.92 0 3 0 19 239.75 3 ↓
Mid Mid (pH 6-8) 1.67 4.89 -40.02 1 3 1 21 240.758 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.62 5.01 -38.84 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.62 4.85 -34.88 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.62 2.61 -5.59 0 3 0 19 239.75 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.62 4.93 -38.86 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.62 5.01 -35.37 1 3 1 21 240.758 3 ↓
Hi High (pH 8-9.5) 1.62 2.53 -5.43 0 3 0 19 239.75 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carbonitrile 3-[[(3R)-3-(dimethylamino)pyrrol…

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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 4.83 -40.89 1 4 1 44 231.323 3 ↓
Hi High (pH 8-9.5) 0.81 2.43 -9.12 0 4 0 43 230.315 3 ↓
Lo Low (pH 4.5-6) 0.81 6.99 -110.03 2 4 2 46 232.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carbonitrile 3-[[(3S)-3-(dimethylamino)pyrrol…

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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 4.84 -39.91 1 4 1 44 231.323 3 ↓
Hi High (pH 8-9.5) 0.81 2.45 -9.67 0 4 0 43 230.315 3 ↓
Lo Low (pH 4.5-6) 0.81 7.06 -109.77 2 4 2 46 232.331 3 ↓

Analogs

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Popular Name: 3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carbothioamide 3-[[(3R)-3-(dimethylamino)pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 3.55 -47.51 3 4 1 47 265.406 4 ↓
Hi High (pH 8-9.5) 0.86 1.17 -12.07 2 4 0 45 264.398 4 ↓
Lo Low (pH 4.5-6) 0.86 3.96 -90.19 4 4 2 48 266.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carbothioamide 3-[[(3S)-3-(dimethylamino)pyrrol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 3.7 -37.31 3 4 1 47 265.406 4 ↓
Hi High (pH 8-9.5) 0.86 1.31 -8.5 2 4 0 45 264.398 4 ↓
Lo Low (pH 4.5-6) 0.86 4.17 -83.91 4 4 2 48 266.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamidine 3-[[(3R)-3-(dimethylamino)pyrrol…

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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 2.17 -83.51 5 5 2 72 249.362 4 ↓
Hi High (pH 8-9.5) -0.56 -0.2 -29.23 4 5 1 71 248.354 4 ↓
Lo Low (pH 4.5-6) -0.56 4.19 -191.45 6 5 3 73 250.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamidine 3-[[(3S)-3-(dimethylamino)pyrrol…

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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 2.16 -83.86 5 5 2 72 249.362 4 ↓
Hi High (pH 8-9.5) -0.56 -0.22 -29.36 4 5 1 71 248.354 4 ↓
Lo Low (pH 4.5-6) -0.56 4.27 -191.22 6 5 3 73 250.37 4 ↓

Analogs

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

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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) 0.48 3.13 -36.46 3 4 1 47 221.328 3 ↓
Hi High (pH 8-9.5) 0.48 0.77 -4.56 2 4 0 45 220.32 3 ↓
Mid Mid (pH 6-8) 0.48 3.18 -38.15 3 4 1 47 221.328 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.48 3.16 -37 3 4 1 47 221.328 3 ↓
Hi High (pH 8-9.5) 0.48 0.83 -4.86 2 4 0 45 220.32 3 ↓
Mid Mid (pH 6-8) 0.48 3.21 -37.73 3 4 1 47 221.328 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.85 4.13 -36.62 2 4 1 33 235.355 4 ↓
Mid Mid (pH 6-8) 0.85 4.56 -74.8 3 4 2 34 236.363 4 ↓
Mid Mid (pH 6-8) 0.85 4.08 -36.82 2 4 1 33 235.355 4 ↓

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