UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2-chloro-5-nitro-phenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2-chloro-5-nitro-phenyl)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) 2.77 9.67 -113.12 3 5 2 67 299.802 7 ↓
Hi High (pH 8-9.5) 2.77 5.84 -4.73 1 5 0 61 297.786 7 ↓
Mid Mid (pH 6-8) 2.77 7.23 -46.61 2 5 1 66 298.794 7 ↓

Analogs

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Popular Name: (1S)-1-(2,4-dichlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine (1S)-1-(2,4-dichlorophenyl)-N-(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) 3.64 9.94 -35.07 2 2 1 16 316.296 7 ↓
Mid Mid (pH 6-8) 3.64 8.22 -40.82 2 2 1 20 316.296 7 ↓

Analogs

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Popular Name: (1R)-1-(2,4-dichlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine (1R)-1-(2,4-dichlorophenyl)-N-(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) 3.64 9.72 -35.48 2 2 1 16 316.296 7 ↓
Mid Mid (pH 6-8) 3.64 8.28 -40.82 2 2 1 20 316.296 7 ↓

Analogs

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Popular Name: 4-methyl-2-[(1R)-1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenol 4-methyl-2-[(1R)-1-(3-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) 3.12 6.05 -35.11 3 3 1 37 263.405 6 ↓
Mid Mid (pH 6-8) 3.12 4.6 -39.03 3 3 1 40 263.405 6 ↓

Analogs

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Popular Name: 4-methyl-2-[(1S)-1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenol 4-methyl-2-[(1S)-1-(3-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) 3.12 5.95 -35.35 3 3 1 37 263.405 6 ↓
Mid Mid (pH 6-8) 3.12 4.62 -40.4 3 3 1 40 263.405 6 ↓

Analogs

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Popular Name: N-[(2,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2,4-dimethylphenyl)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) 3.02 8.41 -33.51 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.03 7.21 -41.02 2 2 1 20 247.406 6 ↓

Analogs

37997537
37997537
37997538
37997538

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Popular Name: N-[(5-bromo-2-fluoro-phenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(5-bromo-2-fluoro-phenyl)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) 3.10 7.67 -33.6 2 2 1 16 316.238 6 ↓
Mid Mid (pH 6-8) 3.10 9.08 -106.02 3 2 2 21 317.246 6 ↓
Mid Mid (pH 6-8) 3.10 6.56 -41.14 2 2 1 20 316.238 6 ↓

Analogs

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Popular Name: 4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 4-[(3-pyrrolidin-1-ylpropylamino…

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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) 1.72 4.29 -35.16 3 3 1 37 235.351 6 ↓
Hi High (pH 8-9.5) 1.72 3.81 -66.51 2 3 0 43 234.343 6 ↓
Mid Mid (pH 6-8) 1.72 3.02 -45.18 3 3 1 40 235.351 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2-chlorophenyl)methyl]-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) 2.83 7.47 -33.02 2 2 1 16 253.797 6 ↓
Mid Mid (pH 6-8) 2.83 8.88 -101.61 3 2 2 21 254.805 6 ↓
Mid Mid (pH 6-8) 2.83 6.36 -37.82 2 2 1 20 253.797 6 ↓

Analogs

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Popular Name: N,N-dimethyl-4-[(3-pyrrolidin-1-ylpropylamino)methyl]aniline N,N-dimethyl-4-[(3-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) 2.30 7.55 -33.43 2 3 1 20 262.421 7 ↓
Mid Mid (pH 6-8) 2.30 6.28 -41.16 2 3 1 23 262.421 7 ↓

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-bromophenyl)methyl]-3-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) 3.01 7.76 -34.21 2 2 1 16 298.248 6 ↓
Mid Mid (pH 6-8) 3.01 6.52 -46.21 2 2 1 20 298.248 6 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-chlorophenyl)methyl]-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) 2.88 7.66 -34.17 2 2 1 16 253.797 6 ↓
Mid Mid (pH 6-8) 2.88 6.41 -46.02 2 2 1 20 253.797 6 ↓

Analogs

37859737
37859737
37859738
37859738

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Popular Name: 2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 2-methoxy-4-[(3-pyrrolidin-1-ylp…

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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) 1.54 4.27 -37.58 3 4 1 46 265.377 7 ↓
Hi High (pH 8-9.5) 1.54 3.95 -70.54 2 4 0 52 264.369 7 ↓
Mid Mid (pH 6-8) 1.54 3.02 -49.41 3 4 1 49 265.377 7 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-fluorophenyl)methyl]-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) 2.36 7.21 -35.06 2 2 1 16 237.342 6 ↓
Mid Mid (pH 6-8) 2.36 5.96 -47.12 2 2 1 20 237.342 6 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3-bromophenyl)methyl]-3-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) 2.99 7.61 -34.52 2 2 1 16 298.248 6 ↓
Mid Mid (pH 6-8) 2.99 9.03 -110.4 3 2 2 21 299.256 6 ↓
Mid Mid (pH 6-8) 2.99 6.51 -44.65 2 2 1 20 298.248 6 ↓

Analogs

37859737
37859737
37859738
37859738

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3,4-dimethoxyphenyl)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) 1.85 6.34 -38.1 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 1.85 5.13 -48.8 2 4 1 38 279.404 8 ↓

Analogs

37859719
37859719
37859720
37859720

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Popular Name: N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-methoxyphenyl)methyl]-3-py…

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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) 2.26 6.44 -34.82 2 3 1 26 249.378 7 ↓
Mid Mid (pH 6-8) 2.26 5.21 -44.44 2 3 1 29 249.378 7 ↓

Analogs

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2,4-dimethoxyphenyl)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) 2.24 5.77 -34.58 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 2.24 4.63 -40.18 2 4 1 38 279.404 8 ↓

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2,4-difluorophenyl)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) 2.46 7.08 -36.43 2 2 1 16 255.332 6 ↓
Mid Mid (pH 6-8) 2.46 8.54 -109.22 3 2 2 21 256.34 6 ↓
Mid Mid (pH 6-8) 2.46 6.01 -43.68 2 2 1 20 255.332 6 ↓

Analogs

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Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[[4-(difluoromethoxy)phenyl]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) 2.81 6.72 -36.54 2 3 1 26 285.358 8 ↓
Mid Mid (pH 6-8) 2.81 5.47 -46.31 2 3 1 29 285.358 8 ↓

Analogs

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Popular Name: 3-pyrrolidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine 3-pyrrolidin-1-yl-N-[[2-(trifluo…

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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) 3.05 8 -32.96 2 2 1 16 287.349 7 ↓
Hi High (pH 8-9.5) 3.05 5.48 -3.29 1 2 0 15 286.341 7 ↓
Mid Mid (pH 6-8) 3.05 9.41 -100.02 3 2 2 21 288.357 7 ↓

Analogs

37859785
37859785
37859786
37859786

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Popular Name: N-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3-methoxyphenyl)methyl]-3-py…

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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 6.44 -34.48 2 3 1 26 249.378 7 ↓
Mid Mid (pH 6-8) 2.23 5.21 -42.61 2 3 1 29 249.378 7 ↓

Analogs

37859799
37859799
37859800
37859800

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Popular Name: 3-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine 3-pyrrolidin-1-yl-N-[[3-(trifluo…

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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) 3.07 7.98 -35.45 2 2 1 16 287.349 7 ↓
Mid Mid (pH 6-8) 3.07 9.41 -113.31 3 2 2 21 288.357 7 ↓
Mid Mid (pH 6-8) 3.07 6.88 -47.2 2 2 1 20 287.349 7 ↓

Analogs

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Popular Name: N-[(2-ethoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2-ethoxyphenyl)methyl]-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) 2.58 7.41 -32.74 2 3 1 26 263.405 8 ↓
Mid Mid (pH 6-8) 2.58 6.24 -36.88 2 3 1 29 263.405 8 ↓

Analogs

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Popular Name: N-[(4-ethoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-ethoxyphenyl)methyl]-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) 2.63 7.36 -34.72 2 3 1 26 263.405 8 ↓
Mid Mid (pH 6-8) 2.63 6.13 -44.38 2 3 1 29 263.405 8 ↓

Analogs

37863328
37863328
37863329
37863329

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Popular Name: N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3-fluorophenyl)methyl]-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) 2.34 7.21 -34.86 2 2 1 16 237.342 6 ↓
Mid Mid (pH 6-8) 2.34 5.96 -45.58 2 2 1 20 237.342 6 ↓

Analogs

37859743
37859743
37859744
37859744

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Popular Name: N-[(2-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2-methoxyphenyl)methyl]-3-py…

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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) 2.21 6.48 -32.94 2 3 1 26 249.378 7 ↓
Mid Mid (pH 6-8) 2.21 5.32 -37.26 2 3 1 29 249.378 7 ↓

Analogs

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Popular Name: 2-bromo-6-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 2-bromo-6-methoxy-4-[(3-pyrrolid…

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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) 2.50 4.91 -38.13 3 4 1 46 344.273 7 ↓
Hi High (pH 8-9.5) 2.51 4.6 -64.8 2 4 0 52 343.265 7 ↓
Hi High (pH 8-9.5) 2.50 5.83 -64.85 2 4 0 49 343.265 7 ↓

Analogs

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Popular Name: N-(o-tolylmethyl)-3-pyrrolidin-1-yl-propan-1-amine N-(o-tolylmethyl)-3-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) 2.60 7.75 -33.5 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.60 6.55 -41.05 2 2 1 20 233.379 6 ↓

Analogs

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Popular Name: N-(p-tolylmethyl)-3-pyrrolidin-1-yl-propan-1-amine N-(p-tolylmethyl)-3-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) 2.65 7.82 -32.86 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.65 6.56 -41.2 2 2 1 20 233.379 6 ↓

Analogs

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Popular Name: 2-ethoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 2-ethoxy-4-[(3-pyrrolidin-1-ylpr…

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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) 1.92 5.19 -37.51 3 4 1 46 279.404 8 ↓
Mid Mid (pH 6-8) 1.92 3.93 -49.38 3 4 1 49 279.404 8 ↓

Analogs

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Popular Name: N-(m-tolylmethyl)-3-pyrrolidin-1-yl-propan-1-amine N-(m-tolylmethyl)-3-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) 2.62 7.81 -32.94 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.62 6.55 -41.34 2 2 1 20 233.379 6 ↓

Analogs

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Popular Name: N-[(4-ethylphenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(4-ethylphenyl)methyl]-3-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) 3.11 8.58 -32.69 2 2 1 16 247.406 7 ↓
Mid Mid (pH 6-8) 3.11 7.33 -41.22 2 2 1 20 247.406 7 ↓

Analogs

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Popular Name: N-[(2,6-difluorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(2,6-difluorophenyl)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) 2.43 7.05 -33.71 2 2 1 16 255.332 6 ↓
Hi High (pH 8-9.5) 2.43 4.54 -3.78 1 2 0 15 254.324 6 ↓
Mid Mid (pH 6-8) 2.43 8.48 -99.38 3 2 2 21 256.34 6 ↓

Analogs

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Popular Name: N-[(3,4-difluorophenyl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3,4-difluorophenyl)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) 2.46 7.11 -38.15 2 2 1 16 255.332 6 ↓
Mid Mid (pH 6-8) 2.46 8.54 -119.21 3 2 2 21 256.34 6 ↓
Mid Mid (pH 6-8) 2.46 6.01 -52.2 2 2 1 20 255.332 6 ↓

Analogs

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Popular Name: 2-methoxy-5-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 2-methoxy-5-[(3-pyrrolidin-1-ylp…

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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) 1.54 4.28 -37.16 3 4 1 46 265.377 7 ↓
Hi High (pH 8-9.5) 1.54 3.96 -62.7 2 4 0 52 264.369 7 ↓
Mid Mid (pH 6-8) 1.54 3.02 -50.81 3 4 1 49 265.377 7 ↓

Analogs

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Popular Name: N-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]acetamide N-[4-[(3-pyrrolidin-1-ylpropylam…

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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 6.05 -39.44 3 4 1 46 276.404 7 ↓
Mid Mid (pH 6-8) 1.42 4.79 -49.57 3 4 1 49 276.404 7 ↓

Analogs

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Popular Name: 4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzene-1,2-diol 4-[(3-pyrrolidin-1-ylpropylamino…

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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) 1.23 2.21 -37.64 4 4 1 57 251.35 6 ↓
Hi High (pH 8-9.5) 1.23 1.85 -74.03 3 4 0 63 250.342 6 ↓
Mid Mid (pH 6-8) 1.23 1.05 -49.56 4 4 1 60 251.35 6 ↓

Analogs

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Popular Name: 2-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenoxy]acetamide 2-[4-[(3-pyrrolidin-1-ylpropylam…

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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 4.55 -43.57 4 5 1 69 292.403 9 ↓
Mid Mid (pH 6-8) 0.99 3.28 -56.33 4 5 1 72 292.403 9 ↓

Analogs

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Popular Name: 3-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine 3-pyrrolidin-1-yl-N-[[4-(trifluo…

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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) 3.10 7.99 -36.61 2 2 1 16 287.349 7 ↓
Mid Mid (pH 6-8) 3.10 9.42 -116.06 3 2 2 21 288.357 7 ↓
Mid Mid (pH 6-8) 3.10 6.89 -49.12 2 2 1 20 287.349 7 ↓

Analogs

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Popular Name: 3-[(3-pyrrolidin-1-ylpropylamino)methyl]benzonitrile 3-[(3-pyrrolidin-1-ylpropylamino…

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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 7.38 -39.11 2 3 1 40 244.362 6 ↓
Mid Mid (pH 6-8) 1.93 8.8 -118.37 3 3 2 45 245.37 6 ↓
Mid Mid (pH 6-8) 1.93 6.28 -51.46 2 3 1 44 244.362 6 ↓

Analogs

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Popular Name: 2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol 2-[(3-pyrrolidin-1-ylpropylamino…

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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) 2.14 4.39 -34.79 3 3 1 37 235.351 6 ↓
Hi High (pH 8-9.5) 2.14 3.91 -34.19 2 3 0 43 234.343 6 ↓
Mid Mid (pH 6-8) 2.14 3.39 -47.44 3 3 1 40 235.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzene-1,3-diol 4-[(3-pyrrolidin-1-ylpropylamino…

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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 1.47 -35.62 4 4 1 57 251.35 6 ↓
Hi High (pH 8-9.5) 1.64 1.02 -35.83 3 4 0 63 250.342 6 ↓
Mid Mid (pH 6-8) 1.64 0.24 -42.94 4 4 1 60 251.35 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1R)-1-(4-bromophenyl)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 8.64 -34.76 2 2 1 16 312.275 6 ↓
Mid Mid (pH 6-8) 3.57 7.28 -44.63 2 2 1 20 312.275 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1S)-1-(4-bromophenyl)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 8.63 -33.87 2 2 1 16 312.275 6 ↓
Mid Mid (pH 6-8) 3.57 7.27 -44.78 2 2 1 20 312.275 6 ↓

Analogs

37859663
37859663
37859665
37859665
37859666
37859666

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Popular Name: N-[(1R)-1-phenylethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1R)-1-phenylethyl]-3-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) 2.76 8.01 -33.46 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.76 6.65 -39.98 2 2 1 20 233.379 6 ↓

Analogs

37859663
37859663
37859665
37859665
37859666
37859666

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-phenylethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1S)-1-phenylethyl]-3-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) 2.76 8 -32.55 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.76 6.65 -40.13 2 2 1 20 233.379 6 ↓

Analogs

37984607
37984607
37984608
37984608
37984609
37984609
37984610
37984610

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1R)-1-(3-bromophenyl)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 8.63 -34.64 2 2 1 16 312.275 6 ↓
Mid Mid (pH 6-8) 3.54 7.27 -44.07 2 2 1 20 312.275 6 ↓

Analogs

37984607
37984607
37984608
37984608
37984609
37984609
37984610
37984610

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1S)-1-(3-bromophenyl)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 8.62 -33.79 2 2 1 16 312.275 6 ↓
Mid Mid (pH 6-8) 3.54 7.27 -41.81 2 2 1 20 312.275 6 ↓

Analogs

22146045
22146045
22146049
22146049
37859663
37859663
37859665
37859665
37859666
37859666

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Popular Name: N-[(1R)-1-(p-tolyl)ethyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1R)-1-(p-tolyl)ethyl]-3-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) 3.21 8.69 -33.44 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.21 7.33 -40.02 2 2 1 20 247.406 6 ↓

Parameters Provided:

ring.id = 16008
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 = 16008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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