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Analogs

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Popular Name: [(3S)-1-(2-methyl-4-quinolyl)pyrrolidin-3-yl]methanamine [(3S)-1-(2-methyl-4-quinolyl)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) 2.02 4.82 -88.48 4 3 2 45 243.354 2 ↓

Analogs

43417236
43417236

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Popular Name: [(3R)-1-(2-methyl-4-quinolyl)pyrrolidin-3-yl]methanamine [(3R)-1-(2-methyl-4-quinolyl)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) 2.02 4.11 -86.99 4 3 2 45 243.354 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4-quinolyl)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) 2.27 8.69 -57.55 1 4 0 58 256.305 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4-quinolyl)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) 2.27 8.73 -60.28 1 4 0 58 256.305 2 ↓

Analogs

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Popular Name: (3S)-1-(3-cyano-4-quinolyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-cyano-4-quinolyl)-3-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.93 -53.12 0 5 -1 80 280.307 2 ↓
Mid Mid (pH 6-8) 2.00 8.14 -52.23 1 5 0 81 281.315 2 ↓

Analogs

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Popular Name: (3R)-1-(3-cyano-4-quinolyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-cyano-4-quinolyl)-3-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 8.94 -46.19 0 5 -1 80 280.307 2 ↓
Mid Mid (pH 6-8) 2.00 8.11 -53.42 1 5 0 81 281.315 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(2-methyl-4-quinolyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(2-methyl-4-quin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 9.27 -53.48 1 4 0 58 270.332 2 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(2-methyl-4-quinolyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(2-methyl-4-quin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 9.28 -55.31 1 4 0 58 270.332 2 ↓

Analogs

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Popular Name: (3S)-1-(7-chloro-4-quinolyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(7-chloro-4-quinolyl)-3-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.19 -57.66 1 4 0 58 290.75 2 ↓
Hi High (pH 8-9.5) 2.92 8.77 -44.56 0 4 -1 56 289.742 2 ↓

Analogs

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Popular Name: (3R)-1-(7-chloro-4-quinolyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(7-chloro-4-quinolyl)-3-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 9.22 -60.71 1 4 0 58 290.75 2 ↓
Hi High (pH 8-9.5) 2.92 8.8 -44.18 0 4 -1 56 289.742 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4-quinolyl)pyrro…

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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) 2.60 9.19 -56.31 1 4 0 58 270.332 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4-quinolyl)pyrro…

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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) 2.60 9.26 -61.3 1 4 0 58 270.332 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(2-methyl-4-quinolyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(2-methyl-4-quino…

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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) 3.04 9.74 -52.23 1 4 0 58 284.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(2-methyl-4-quinolyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(2-methyl-4-quino…

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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) 3.04 9.83 -55.7 1 4 0 58 284.359 3 ↓

Analogs

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Popular Name: (3S)-1-(7-chloro-4-quinolyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(7-chloro-4-quinolyl)-3-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) 3.26 9.67 -56.57 1 4 0 58 304.777 3 ↓
Hi High (pH 8-9.5) 3.26 9.25 -43.68 0 4 -1 56 303.769 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(7-chloro-4-quinolyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(7-chloro-4-quinolyl)-3-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) 3.26 9.76 -61.05 1 4 0 58 304.777 3 ↓
Hi High (pH 8-9.5) 3.26 9.34 -46.36 0 4 -1 56 303.769 3 ↓

Analogs

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Popular Name: (3S)-3-propyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(4-quinolyl)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) 3.16 9.94 -56.57 1 4 0 58 284.359 4 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-(4-quinolyl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(4-quinolyl)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) 3.16 10.02 -61.54 1 4 0 58 284.359 4 ↓

Analogs

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Popular Name: (3R)-1-[3-(aminomethyl)-4-quinolyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(aminomethyl)-4-quinol…

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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 7.19 -188.23 5 4 3 49 273.404 3 ↓
Hi High (pH 8-9.5) 1.59 4.44 -27.94 3 4 1 47 271.388 3 ↓
Mid Mid (pH 6-8) 1.59 4.78 -107.05 4 4 2 48 272.396 3 ↓

Analogs

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Popular Name: (3S)-1-[3-(aminomethyl)-4-quinolyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(aminomethyl)-4-quinol…

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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 7.18 -180.86 5 4 3 49 273.404 3 ↓
Hi High (pH 8-9.5) 1.59 4.55 -27.72 3 4 1 47 271.388 3 ↓
Mid Mid (pH 6-8) 1.59 4.8 -106.64 4 4 2 48 272.396 3 ↓

Analogs

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Popular Name: 6-bromo-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-3-amine 6-bromo-4-[(3R)-3-(dimethylamino…

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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) 2.84 7.78 -84.02 4 4 2 48 337.265 2 ↓
Hi High (pH 8-9.5) 2.84 4.95 -4.79 2 4 0 45 335.249 2 ↓
Mid Mid (pH 6-8) 2.84 7.35 -41.46 3 4 1 47 336.257 2 ↓

Analogs

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Popular Name: 6-bromo-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinolin-3-amine 6-bromo-4-[(3S)-3-(dimethylamino…

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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) 2.84 7.79 -84.71 4 4 2 48 337.265 2 ↓
Hi High (pH 8-9.5) 2.84 4.96 -4.42 2 4 0 45 335.249 2 ↓
Mid Mid (pH 6-8) 2.84 7.36 -41.86 3 4 1 47 336.257 2 ↓

Analogs

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Popular Name: 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-3-carboxamidine 4-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.79 6.39 -98.19 5 5 2 72 285.395 3 ↓
Hi High (pH 8-9.5) 0.79 5.02 -5.76 3 5 0 69 283.379 3 ↓
Hi High (pH 8-9.5) 0.79 3.99 -33.92 4 5 1 71 284.387 3 ↓

Analogs

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Popular Name: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-3-carboxamidine 4-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.79 6.41 -98.25 5 5 2 72 285.395 3 ↓
Hi High (pH 8-9.5) 0.79 5.05 -5.81 3 5 0 69 283.379 3 ↓
Hi High (pH 8-9.5) 0.79 4.02 -32.68 4 5 1 71 284.387 3 ↓

Analogs

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Popular Name: 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-3-carboxylic 4-[(3R)-3-(dimethylamino)pyrroli…

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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) 1.98 9.99 -62.13 2 5 1 62 286.355 3 ↓
Mid Mid (pH 6-8) 1.98 7.58 -38.46 1 5 0 61 285.347 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-3-carboxylic 4-[(3S)-3-(dimethylamino)pyrroli…

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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) 1.98 10.03 -58.14 2 5 1 62 286.355 3 ↓
Mid Mid (pH 6-8) 1.98 7.62 -39.89 1 5 0 61 285.347 3 ↓

Analogs

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Popular Name: 4-(pyrrolidin-1-yl)quinoline-2-carbonitrile 4-(pyrrolidin-1-yl)quinoline-2-c…

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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) 2.89 7.62 -6.03 0 3 0 40 223.279 1 ↓

Analogs

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Popular Name: 2-(2-methyl-4-pyrrolidin-1-yl-3-quinolyl)acetic 2-(2-methyl-4-pyrrolidin-1-yl-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) 2.47 9.9 -41.56 1 4 0 58 270.332 3 ↓

Analogs

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Popular Name: 2-(4-pyrrolidin-1-yl-2-quinolyl)acetic 2-(4-pyrrolidin-1-yl-2-quinolyl)…

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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) 2.56 8.92 -33.2 1 4 0 58 256.305 3 ↓

Analogs

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Popular Name: 2-(6-fluoro-2-methyl-4-pyrrolidin-1-yl-3-quinolyl)acetic 2-(6-fluoro-2-methyl-4-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) 1.64 9.96 -42.17 1 4 0 58 288.322 3 ↓

Analogs

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Popular Name: 2-(6-bromo-2-methyl-4-pyrrolidin-1-yl-3-quinolyl)acetic 2-(6-bromo-2-methyl-4-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) 3.26 10.51 -41.08 1 4 0 58 349.228 3 ↓

Analogs

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Popular Name: 7-methoxy-2-methyl-4-pyrrolidin-1-yl-quinoline 7-methoxy-2-methyl-4-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) 3.15 7.61 -24.02 1 3 1 27 243.33 2 ↓

Analogs

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Popular Name: 6-bromo-2-methyl-4-pyrrolidin-1-yl-quinoline 6-bromo-2-methyl-4-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) 3.90 8.92 -27.35 1 2 1 17 292.2 1 ↓
Hi High (pH 8-9.5) 3.90 8.54 -4.34 0 2 0 16 291.192 1 ↓

Analogs

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Popular Name: N,N-dimethyl-4-pyrrolidin-1-yl-quinoline-3-carboxamide N,N-dimethyl-4-pyrrolidin-1-yl-q…

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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) 1.63 8.02 -34.46 1 4 1 38 270.356 2 ↓
Hi High (pH 8-9.5) 1.63 7.61 -9.74 0 4 0 36 269.348 2 ↓

Analogs

44509272
44509272

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Popular Name: N-methyl-4-pyrrolidin-1-yl-quinoline-3-carboxamide N-methyl-4-pyrrolidin-1-yl-quino…

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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) 1.85 6.84 -35.45 2 4 1 46 256.329 2 ↓
Mid Mid (pH 6-8) 1.85 6.4 -9.58 1 4 0 45 255.321 2 ↓

Analogs

44509272
44509272

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Popular Name: N-ethyl-4-pyrrolidin-1-yl-quinoline-3-carboxamide N-ethyl-4-pyrrolidin-1-yl-quinol…

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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) 2.23 7.67 -34.67 2 4 1 46 270.356 3 ↓
Mid Mid (pH 6-8) 2.23 7.22 -9.04 1 4 0 45 269.348 3 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-pyrrolidin-1-yl-quinoline-3-carbonitrile 2-methylsulfanyl-4-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) 3.30 9.06 -7.68 0 3 0 40 269.373 2 ↓

Analogs

42434582
42434582

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Popular Name: [(2R)-1-(4-quinolyl)pyrrolidin-2-yl]methanol [(2R)-1-(4-quinolyl)pyrrolidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.34 -28.98 2 3 1 38 229.303 2 ↓

Analogs

42434581
42434581

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Popular Name: [(2S)-1-(4-quinolyl)pyrrolidin-2-yl]methanol [(2S)-1-(4-quinolyl)pyrrolidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.14 -29.07 2 3 1 38 229.303 2 ↓

Analogs

42434642
42434642

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Popular Name: [(2R)-1-(2-methyl-4-quinolyl)pyrrolidin-2-yl]methanol [(2R)-1-(2-methyl-4-quinolyl)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) 2.47 5.75 -25.13 2 3 1 38 243.33 2 ↓

Analogs

42434641
42434641

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(2-methyl-4-quinolyl)pyrrolidin-2-yl]methanol [(2S)-1-(2-methyl-4-quinolyl)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) 2.47 5.72 -25.29 2 3 1 38 243.33 2 ↓

Analogs

42434712
42434712

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Popular Name: [(2R)-1-(7-chloro-4-quinolyl)pyrrolidin-2-yl]methanol [(2R)-1-(7-chloro-4-quinolyl)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) 2.69 5.68 -30.84 2 3 1 38 263.748 2 ↓
Hi High (pH 8-9.5) 2.69 5.27 -5.31 1 3 0 36 262.74 2 ↓

Analogs

42434711
42434711

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Popular Name: [(2S)-1-(7-chloro-4-quinolyl)pyrrolidin-2-yl]methanol [(2S)-1-(7-chloro-4-quinolyl)pyr…

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 5.64 -30.93 2 3 1 38 263.748 2 ↓
Hi High (pH 8-9.5) 2.69 5.23 -5.27 1 3 0 36 262.74 2 ↓

Parameters Provided:

ring.id = 48021
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 = 48021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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