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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3R)-1-methyl-N-(4-methyl-3-nitr…

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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) 2.95 7.22 -46.39 2 5 1 62 236.295 3 ↓
Hi High (pH 8-9.5) 2.95 4.6 -7.11 1 5 0 61 235.287 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-methyl-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3S)-1-methyl-N-(4-methyl-3-nitr…

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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) 2.95 7.22 -46.5 2 5 1 62 236.295 3 ↓
Hi High (pH 8-9.5) 2.95 4.59 -6.9 1 5 0 61 235.287 3 ↓

Analogs

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Popular Name: (3R,4S)-4-methoxy-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3R,4S)-4-methoxy-N-(4-methyl-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) 2.40 4.38 -53.65 3 6 1 84 252.294 4 ↓
Mid Mid (pH 6-8) 2.40 2.92 -7.1 2 6 0 79 251.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-methoxy-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3S,4S)-4-methoxy-N-(4-methyl-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) 2.40 3.97 -50.94 3 6 1 84 252.294 4 ↓
Mid Mid (pH 6-8) 2.40 2.51 -7.04 2 6 0 79 251.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3R)-N-(4-methyl-3-nitro-phenyl)…

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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) 2.70 5.03 -50.94 3 5 1 74 222.268 3 ↓
Hi High (pH 8-9.5) 2.70 3.58 -6.72 2 5 0 70 221.26 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-methyl-3-nitro-phenyl)pyrrolidin-3-amine (3S)-N-(4-methyl-3-nitro-phenyl)…

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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) 2.70 5.03 -50.94 3 5 1 74 222.268 3 ↓
Hi High (pH 8-9.5) 2.70 3.57 -7.47 2 5 0 70 221.26 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(3R)-1-methylpyrrolidin-3-yl]benzene-1,3-diamine 4-methyl-N1-[(3R)-1-methylpyrrol…

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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 4.53 -36.97 4 3 1 42 206.313 2 ↓
Hi High (pH 8-9.5) 2.47 1.91 -3.45 3 3 0 41 205.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,3-diamine 4-methyl-N1-[(3S)-1-methylpyrrol…

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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 4.53 -37.06 4 3 1 42 206.313 2 ↓
Hi High (pH 8-9.5) 2.47 1.91 -3.3 3 3 0 41 205.305 2 ↓

Analogs

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Popular Name: N1-[(3S)-1-methylpyrrolidin-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3S)-1-methylpyrrolidin-3-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) 1.98 4.71 -50.14 4 6 1 88 237.283 3 ↓
Hi High (pH 8-9.5) 1.98 2.02 -7.97 3 6 0 87 236.275 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(3R)-1-methylpyrrolidin-3-yl]-4-nitro-benzene-1,2-diamine N1-[(3R)-1-methylpyrrolidin-3-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) 1.98 4.69 -50.16 4 6 1 88 237.283 3 ↓
Hi High (pH 8-9.5) 1.98 2.15 -7.96 3 6 0 87 236.275 3 ↓

Analogs

45650559
45650559
45650561
45650561

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3S)-1-methylpyrrol…

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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) 2.97 6.76 -42.72 2 3 1 40 236.726 2 ↓
Hi High (pH 8-9.5) 2.97 4.07 -4.54 1 3 0 39 235.718 2 ↓

Analogs

45650559
45650559
45650561
45650561

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3R)-1-methylpyrrol…

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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) 2.97 6.73 -42.65 2 3 1 40 236.726 2 ↓
Hi High (pH 8-9.5) 2.97 4.2 -5.02 1 3 0 39 235.718 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3S,4S)-4-methoxypy…

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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) 2.43 3.59 -48.45 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.43 2.12 -4.9 2 4 0 57 251.717 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3R,4S)-4-methoxypy…

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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) 2.43 3.96 -50.51 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.43 2.5 -7.3 2 4 0 57 251.717 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 5-chloro-2-[[(3S,4S)-4-methoxypy…

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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) 1.49 0.32 -44.2 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.49 -1.12 -6.32 4 5 0 76 269.732 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 5-chloro-2-[[(3R,4S)-4-methoxypy…

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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) 1.49 0.72 -45.9 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.49 -0.74 -8.88 4 5 0 76 269.732 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-1-methylpyrrolidin-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-methylpyrrol…

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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) 3.02 5.61 -49.14 4 3 1 42 270.809 3 ↓
Hi High (pH 8-9.5) 3.02 2.91 -9.94 3 3 0 41 269.801 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-methylpyrrol…

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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) 3.02 5.62 -48.28 4 3 1 42 270.809 3 ↓
Hi High (pH 8-9.5) 3.02 3.02 -10.95 3 3 0 41 269.801 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3R)-pyrrolidin-3-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) 2.73 4.59 -46.44 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.73 3.15 -4.66 2 3 0 48 221.691 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile 5-chloro-2-[[(3S)-pyrrolidin-3-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) 2.73 4.6 -46.5 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.73 3.14 -5.57 2 3 0 48 221.691 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3R)-pyrrolidin-3-yl]amino]benzamide 5-chloro-2-[[(3R)-pyrrolidin-3-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) 1.79 1.36 -41.9 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.79 -0.11 -5.73 4 4 0 67 239.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(3S)-pyrrolidin-3-yl]amino]benzamide 5-chloro-2-[[(3S)-pyrrolidin-3-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) 1.79 1.33 -41.94 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.79 -0.08 -6.77 4 4 0 67 239.706 3 ↓

Analogs

45652059
45652059
45652061
45652061

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3S)-1-methylpyrrol…

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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) 2.95 6.66 -43.97 2 3 1 40 236.726 2 ↓
Hi High (pH 8-9.5) 2.95 3.97 -6.36 1 3 0 39 235.718 2 ↓

Analogs

45652059
45652059
45652061
45652061

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-methylpyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3R)-1-methylpyrrol…

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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) 2.95 6.63 -43.88 2 3 1 40 236.726 2 ↓
Hi High (pH 8-9.5) 2.95 4.11 -6.93 1 3 0 39 235.718 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3S,4S)-4-methoxypy…

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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) 2.40 3.49 -49.73 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.40 2.03 -6.64 2 4 0 57 251.717 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3R,4S)-4-methoxypy…

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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) 2.40 3.87 -52.14 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.40 2.4 -9.49 2 4 0 57 251.717 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 2-chloro-6-[[(3S,4S)-4-methoxypy…

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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) 1.47 -0.22 -48.54 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.47 -1.68 -8.34 4 5 0 76 269.732 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 2-chloro-6-[[(3R,4S)-4-methoxypy…

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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) 1.47 0.16 -54.08 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.47 -1.3 -10.45 4 5 0 76 269.732 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methylpyrrolidin-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-methylpyrrol…

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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) 2.99 5.51 -46.68 4 3 1 42 270.809 3 ↓
Hi High (pH 8-9.5) 2.99 2.81 -10.87 3 3 0 41 269.801 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-methylpyrrolidin-3-yl]amino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-methylpyrrol…

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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) 2.99 5.52 -47.82 4 3 1 42 270.809 3 ↓
Hi High (pH 8-9.5) 2.99 2.92 -10.13 3 3 0 41 269.801 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3R)-pyrrolidin-3-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) 2.70 4.49 -47.6 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.70 3.06 -6.42 2 3 0 48 221.691 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile 2-chloro-6-[[(3S)-pyrrolidin-3-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) 2.70 4.5 -47.59 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.70 3.05 -7.52 2 3 0 48 221.691 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-pyrrolidin-3-yl]amino]benzamide 2-chloro-6-[[(3R)-pyrrolidin-3-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) 1.77 0.78 -48.84 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.77 -0.65 -8.34 4 4 0 67 239.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-pyrrolidin-3-yl]amino]benzamide 2-chloro-6-[[(3S)-pyrrolidin-3-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) 1.77 0.79 -48.92 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.77 -0.66 -8.52 4 4 0 67 239.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-fluoro-2-nitro-phenyl)-1-methyl-pyrrolidin-3-amine (3S)-N-(4-fluoro-2-nitro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 6.85 -46.09 2 5 1 62 240.258 3 ↓
Hi High (pH 8-9.5) 2.66 4.18 -6.31 1 5 0 61 239.25 3 ↓

Analogs

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Popular Name: (3R)-N-(4-fluoro-2-nitro-phenyl)-1-methyl-pyrrolidin-3-amine (3R)-N-(4-fluoro-2-nitro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 6.82 -46.03 2 5 1 62 240.258 3 ↓
Hi High (pH 8-9.5) 2.66 4.29 -6.69 1 5 0 61 239.25 3 ↓

Analogs

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Popular Name: 5-[(3R)-3-anilinopyrrolidin-1-yl]sulfonylpentanenitrile 5-[(3R)-3-anilinopyrrolidin-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) 2.22 5.29 -16.86 1 5 0 73 307.419 7 ↓

Analogs

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Popular Name: 5-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylpentanenitrile 5-[(3S)-3-anilinopyrrolidin-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) 2.22 5.3 -16.21 1 5 0 73 307.419 7 ↓

Analogs

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Popular Name: (3S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-pyrrolidin-3-amine (3S)-N-[2-fluoro-5-(trifluoromet…

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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) 3.60 6.93 -38.2 2 2 1 16 263.258 3 ↓
Hi High (pH 8-9.5) 3.60 4.24 -2.61 1 2 0 15 262.25 3 ↓

Analogs

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Popular Name: (3R)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-pyrrolidin-3-amine (3R)-N-[2-fluoro-5-(trifluoromet…

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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) 3.60 6.95 -38.2 2 2 1 16 263.258 3 ↓
Hi High (pH 8-9.5) 3.60 4.33 -2.63 1 2 0 15 262.25 3 ↓

Analogs

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Popular Name: (3S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-isopropyl-pyrrolidin-3-amine (3S)-N-[2-fluoro-5-(trifluoromet…

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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) 4.27 8.17 -35.96 2 2 1 16 291.312 4 ↓
Hi High (pH 8-9.5) 4.27 5.71 -2.1 1 2 0 15 290.304 4 ↓

Analogs

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Popular Name: (3R)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-isopropyl-pyrrolidin-3-amine (3R)-N-[2-fluoro-5-(trifluoromet…

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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) 4.27 8.06 -36.03 2 2 1 16 291.312 4 ↓
Hi High (pH 8-9.5) 4.27 5.71 -2.21 1 2 0 15 290.304 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 4-chloro-2-[[(3S,4S)-4-methoxypy…

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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) 2.43 3.59 -45.48 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.43 2.12 -4.55 2 4 0 57 251.717 3 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile 4-chloro-2-[[(3R,4S)-4-methoxypy…

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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) 2.43 3.96 -46.93 3 4 1 62 252.725 3 ↓
Mid Mid (pH 6-8) 2.43 2.5 -6.11 2 4 0 57 251.717 3 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 4-chloro-2-[[(3S,4S)-4-methoxypy…

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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) 1.49 0.33 -42.62 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.49 -1.12 -7.34 4 5 0 76 269.732 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R,4S)-4-methoxypyrrolidin-3-yl]amino]benzamide 4-chloro-2-[[(3R,4S)-4-methoxypy…

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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) 1.49 0.71 -43.98 5 5 1 81 270.74 4 ↓
Mid Mid (pH 6-8) 1.49 -0.75 -9.28 4 5 0 76 269.732 4 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile 4-chloro-2-[[(3R)-pyrrolidin-3-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) 2.73 4.59 -43.91 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.73 3.15 -3.96 2 3 0 48 221.691 2 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S)-pyrrolidin-3-yl]amino]benzonitrile 4-chloro-2-[[(3S)-pyrrolidin-3-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) 2.73 4.6 -43.89 3 3 1 52 222.699 2 ↓
Hi High (pH 8-9.5) 2.73 3.14 -4.67 2 3 0 48 221.691 2 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3R)-pyrrolidin-3-yl]amino]benzamide 4-chloro-2-[[(3R)-pyrrolidin-3-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) 1.79 1.31 -40.76 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.79 -0.09 -6.47 4 4 0 67 239.706 3 ↓

Analogs

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Popular Name: 4-chloro-2-[[(3S)-pyrrolidin-3-yl]amino]benzamide 4-chloro-2-[[(3S)-pyrrolidin-3-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) 1.79 1.35 -40.87 5 4 1 72 240.714 3 ↓
Hi High (pH 8-9.5) 1.79 -0.11 -7.2 4 4 0 67 239.706 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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