UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[[(1S)-2-(2-furyl)-1-methyl-ethyl]amino]methyl]phenol 4-[[[(1S)-2-(2-furyl)-1-methyl-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) 2.41 4.89 -40.14 3 3 1 50 232.303 5 ↓
Mid Mid (pH 6-8) 2.41 3.71 -5.5 2 3 0 45 231.295 5 ↓

Analogs

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Popular Name: 4-[[[(1R)-2-(2-furyl)-1-methyl-ethyl]amino]methyl]phenol 4-[[[(1R)-2-(2-furyl)-1-methyl-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) 2.41 4.87 -41.39 3 3 1 50 232.303 5 ↓
Mid Mid (pH 6-8) 2.41 3.76 -5.87 2 3 0 45 231.295 5 ↓

Analogs

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Popular Name: (2S)-N-benzyl-1-(2-furyl)propan-2-amine (2S)-N-benzyl-1-(2-furyl)propan-…

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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 6.56 -4.03 1 2 0 25 215.296 5 ↓
Mid Mid (pH 6-8) 2.89 7.74 -36.07 2 2 1 30 216.304 5 ↓

Analogs

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Popular Name: (2R)-N-benzyl-1-(2-furyl)propan-2-amine (2R)-N-benzyl-1-(2-furyl)propan-…

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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 6.61 -4.22 1 2 0 25 215.296 5 ↓
Mid Mid (pH 6-8) 2.89 7.72 -37.22 2 2 1 30 216.304 5 ↓

Analogs

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Popular Name: (2S)-N-[(3,4-difluorophenyl)methyl]-1-(2-furyl)propan-2-amine (2S)-N-[(3,4-difluorophenyl)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) 3.14 6.68 -5.69 1 2 0 25 251.276 5 ↓
Mid Mid (pH 6-8) 3.14 7.87 -45.74 2 2 1 30 252.284 5 ↓

Analogs

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Popular Name: (2R)-N-[(3,4-difluorophenyl)methyl]-1-(2-furyl)propan-2-amine (2R)-N-[(3,4-difluorophenyl)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) 3.14 6.73 -7.09 1 2 0 25 251.276 5 ↓
Mid Mid (pH 6-8) 3.14 7.84 -47.97 2 2 1 30 252.284 5 ↓

Analogs

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Popular Name: (2S)-1-(2-furyl)-N-[(2,4,6-trimethylphenyl)methyl]propan-2-amine (2S)-1-(2-furyl)-N-[(2,4,6-trime…

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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) 4.09 8.26 -4.64 1 2 0 25 257.377 5 ↓
Mid Mid (pH 6-8) 4.09 9.42 -35.79 2 2 1 30 258.385 5 ↓

Analogs

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Popular Name: (2R)-1-(2-furyl)-N-[(2,4,6-trimethylphenyl)methyl]propan-2-amine (2R)-1-(2-furyl)-N-[(2,4,6-trime…

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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) 4.09 8.2 -3.9 1 2 0 25 257.377 5 ↓
Mid Mid (pH 6-8) 4.09 9.4 -36.77 2 2 1 30 258.385 5 ↓

Analogs

42593938
42593938
42593941
42593941

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Popular Name: (2S)-N-[(4-ethylphenyl)methyl]-1-(2-furyl)propan-2-amine (2S)-N-[(4-ethylphenyl)methyl]-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) 3.80 9.19 -36.16 2 2 1 30 244.358 6 ↓
Mid Mid (pH 6-8) 3.80 8.01 -4.4 1 2 0 25 243.35 6 ↓

Analogs

42593938
42593938
42593941
42593941

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Popular Name: (2R)-N-[(4-ethylphenyl)methyl]-1-(2-furyl)propan-2-amine (2R)-N-[(4-ethylphenyl)methyl]-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) 3.80 9.16 -37.27 2 2 1 30 244.358 6 ↓
Mid Mid (pH 6-8) 3.80 7.96 -3.66 1 2 0 25 243.35 6 ↓

Analogs

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Popular Name: (2S)-1-(2-furyl)-N-(m-tolylmethyl)propan-2-amine (2S)-1-(2-furyl)-N-(m-tolylmethy…

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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) 3.31 8.42 -36.19 2 2 1 30 230.331 5 ↓
Mid Mid (pH 6-8) 3.31 7.24 -4.69 1 2 0 25 229.323 5 ↓

Analogs

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Popular Name: (2R)-1-(2-furyl)-N-(m-tolylmethyl)propan-2-amine (2R)-1-(2-furyl)-N-(m-tolylmethy…

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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) 3.31 8.38 -37.35 2 2 1 30 230.331 5 ↓
Mid Mid (pH 6-8) 3.31 7.18 -3.91 1 2 0 25 229.323 5 ↓

Analogs

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Popular Name: (2S)-N-[(2,6-dichlorophenyl)methyl]-1-(2-furyl)propan-2-amine (2S)-N-[(2,6-dichlorophenyl)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) 4.15 7.39 -4.36 1 2 0 25 284.186 5 ↓
Lo Low (pH 4.5-6) 4.15 8.56 -29.95 2 2 1 30 285.194 5 ↓

Analogs

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Popular Name: (2R)-N-[(2,6-dichlorophenyl)methyl]-1-(2-furyl)propan-2-amine (2R)-N-[(2,6-dichlorophenyl)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) 4.15 7.44 -4.2 1 2 0 25 284.186 5 ↓
Lo Low (pH 4.5-6) 4.15 8.54 -30.86 2 2 1 30 285.194 5 ↓

Analogs

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Popular Name: (2S)-1-(2-furyl)-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine (2S)-1-(2-furyl)-N-[(4-methylsul…

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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) 3.32 7.59 -4.86 1 2 0 25 261.39 6 ↓
Mid Mid (pH 6-8) 3.32 8.76 -39.74 2 2 1 30 262.398 6 ↓

Analogs

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Popular Name: 2-[(1R)-1-[[(2S)-2-(dimethylamino)-2-(2-furyl)ethyl]amino]ethyl]-4-methyl-phenol 2-[(1R)-1-[[(2S)-2-(dimethylamin…

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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) 3.29 4.83 -38.33 3 4 1 53 289.399 6 ↓
Mid Mid (pH 6-8) 3.29 3.82 -4.99 2 4 0 49 288.391 6 ↓
Lo Low (pH 4.5-6) 3.29 6.77 -114.96 4 4 2 54 290.407 6 ↓

Analogs

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Popular Name: 2-[(1S)-1-[[(2S)-2-(dimethylamino)-2-(2-furyl)ethyl]amino]ethyl]-4-methyl-phenol 2-[(1S)-1-[[(2S)-2-(dimethylamin…

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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) 3.29 4.85 -39.83 3 4 1 53 289.399 6 ↓
Mid Mid (pH 6-8) 3.29 3.77 -4.77 2 4 0 49 288.391 6 ↓
Lo Low (pH 4.5-6) 3.29 6.8 -115.87 4 4 2 54 290.407 6 ↓

Analogs

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Popular Name: 2-[(1R)-1-[[(2R)-2-(dimethylamino)-2-(2-furyl)ethyl]amino]ethyl]-4-methyl-phenol 2-[(1R)-1-[[(2R)-2-(dimethylamin…

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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) 3.29 4.87 -38.92 3 4 1 53 289.399 6 ↓
Mid Mid (pH 6-8) 3.29 3.49 -5.71 2 4 0 49 288.391 6 ↓
Lo Low (pH 4.5-6) 3.29 6.78 -112.78 4 4 2 54 290.407 6 ↓

Analogs

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Popular Name: 2-[(1S)-1-[[(2R)-2-(dimethylamino)-2-(2-furyl)ethyl]amino]ethyl]-4-methyl-phenol 2-[(1S)-1-[[(2R)-2-(dimethylamin…

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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) 3.29 4.88 -39.87 3 4 1 53 289.399 6 ↓
Mid Mid (pH 6-8) 3.29 3.4 -5.11 2 4 0 49 288.391 6 ↓
Lo Low (pH 4.5-6) 3.29 6.82 -115.9 4 4 2 54 290.407 6 ↓

Analogs

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Popular Name: (1S)-N'-[(2,4-dimethylphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(2,4-dimethylphenyl)met…

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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) 3.19 7.57 -39.61 2 3 1 33 273.4 6 ↓
Hi High (pH 8-9.5) 3.19 6.28 -3.85 1 3 0 28 272.392 6 ↓
Lo Low (pH 4.5-6) 3.19 9.88 -126.46 3 3 2 34 274.408 6 ↓

Analogs

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Popular Name: (1R)-N'-[(2,4-dimethylphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(2,4-dimethylphenyl)met…

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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) 3.19 7.91 -36.15 2 3 1 33 273.4 6 ↓
Hi High (pH 8-9.5) 3.19 5.9 -4.42 1 3 0 28 272.392 6 ↓
Lo Low (pH 4.5-6) 3.19 9.9 -126.28 3 3 2 34 274.408 6 ↓

Analogs

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Popular Name: (1S)-N'-[(5-bromo-2-fluoro-phenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(5-bromo-2-fluoro-pheny…

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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) 3.27 7.9 -33.38 2 3 1 30 342.232 6 ↓
Hi High (pH 8-9.5) 3.27 5.19 -4.6 1 3 0 28 341.224 6 ↓
Lo Low (pH 4.5-6) 3.27 6.87 -40.54 2 3 1 33 342.232 6 ↓

Analogs

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Popular Name: (1R)-N'-[(5-bromo-2-fluoro-phenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(5-bromo-2-fluoro-pheny…

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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) 3.27 7.86 -35.78 2 3 1 30 342.232 6 ↓
Hi High (pH 8-9.5) 3.27 5.68 -3.81 1 3 0 28 341.224 6 ↓
Lo Low (pH 4.5-6) 3.27 6.99 -39.79 2 3 1 33 342.232 6 ↓

Analogs

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Popular Name: 4-[[[(2S)-2-dimethylamino-2-(2-furyl)ethyl]amino]methyl]phenol 4-[[[(2S)-2-dimethylamino-2-(2-f…

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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) 1.89 3.38 -44.8 3 4 1 53 261.345 6 ↓
Hi High (pH 8-9.5) 1.89 1.69 -7.55 2 4 0 49 260.337 6 ↓
Lo Low (pH 4.5-6) 1.89 5.69 -129.64 4 4 2 54 262.353 6 ↓

Analogs

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Popular Name: 4-[[[(2R)-2-dimethylamino-2-(2-furyl)ethyl]amino]methyl]phenol 4-[[[(2R)-2-dimethylamino-2-(2-f…

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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) 1.89 3.49 -44.59 3 4 1 53 261.345 6 ↓
Hi High (pH 8-9.5) 1.89 2.09 -7.31 2 4 0 49 260.337 6 ↓
Lo Low (pH 4.5-6) 1.89 5.69 -129.65 4 4 2 54 262.353 6 ↓

Analogs

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Popular Name: (1S)-N'-[(2-chlorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(2-chlorophenyl)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) 3.00 7.67 -32.22 2 3 1 30 279.791 6 ↓
Hi High (pH 8-9.5) 3.00 4.95 -4.93 1 3 0 28 278.783 6 ↓
Lo Low (pH 4.5-6) 3.00 6.67 -37.44 2 3 1 33 279.791 6 ↓

Analogs

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Popular Name: (1R)-N'-[(2-chlorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(2-chlorophenyl)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) 3.00 7.58 -35.45 2 3 1 30 279.791 6 ↓
Hi High (pH 8-9.5) 3.00 5.39 -4.06 1 3 0 28 278.783 6 ↓
Lo Low (pH 4.5-6) 3.00 6.79 -36.23 2 3 1 33 279.791 6 ↓

Analogs

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Popular Name: (1S)-N'-[(4-dimethylaminophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-dimethylaminophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.52 -35.63 2 4 1 33 288.415 7 ↓
Hi High (pH 8-9.5) 2.47 5.3 -4.41 1 4 0 32 287.407 7 ↓
Mid Mid (pH 6-8) 2.47 6.71 -41.47 2 4 1 36 288.415 7 ↓

Analogs

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Popular Name: (1R)-N'-[(4-dimethylaminophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(4-dimethylaminophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.63 -33.63 2 4 1 33 288.415 7 ↓
Hi High (pH 8-9.5) 2.47 4.91 -4.98 1 4 0 32 287.407 7 ↓
Mid Mid (pH 6-8) 2.47 6.78 -41.34 2 4 1 36 288.415 7 ↓

Analogs

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Popular Name: (1S)-N'-[(4-bromophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-bromophenyl)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) 3.17 7.86 -35.98 2 3 1 30 324.242 6 ↓
Hi High (pH 8-9.5) 3.17 5.15 -4.23 1 3 0 28 323.234 6 ↓
Mid Mid (pH 6-8) 3.17 6.9 -45.52 2 3 1 33 324.242 6 ↓

Analogs

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Popular Name: (1R)-N'-[(4-bromophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(4-bromophenyl)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) 3.17 7.82 -37.46 2 3 1 30 324.242 6 ↓
Hi High (pH 8-9.5) 3.17 5.64 -3.48 1 3 0 28 323.234 6 ↓
Mid Mid (pH 6-8) 3.17 7.05 -45.17 2 3 1 33 324.242 6 ↓

Analogs

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Popular Name: (1S)-N'-[(4-chlorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-chlorophenyl)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) 3.04 7.75 -35.87 2 3 1 30 279.791 6 ↓
Hi High (pH 8-9.5) 3.04 5.05 -4.28 1 3 0 28 278.783 6 ↓
Mid Mid (pH 6-8) 3.04 6.8 -45.3 2 3 1 33 279.791 6 ↓

Analogs

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Popular Name: (1R)-N'-[(4-chlorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(4-chlorophenyl)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) 3.04 7.71 -37.44 2 3 1 30 279.791 6 ↓
Hi High (pH 8-9.5) 3.04 5.53 -3.55 1 3 0 28 278.783 6 ↓
Mid Mid (pH 6-8) 3.04 6.94 -44.98 2 3 1 33 279.791 6 ↓

Analogs

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Popular Name: 4-[[[(2R)-2-dimethylamino-2-(2-furyl)ethyl]amino]methyl]-2-methoxy-phenol 4-[[[(2R)-2-dimethylamino-2-(2-f…

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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) 1.70 3.55 -47.95 3 5 1 62 291.371 7 ↓
Hi High (pH 8-9.5) 1.70 2.23 -6.75 2 5 0 58 290.363 7 ↓
Lo Low (pH 4.5-6) 1.70 5.82 -132.45 4 5 2 64 292.379 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(2S)-2-dimethylamino-2-(2-furyl)ethyl]amino]methyl]-2-methoxy-phenol 4-[[[(2S)-2-dimethylamino-2-(2-f…

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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) 1.70 3.41 -48.24 3 5 1 62 291.371 7 ↓
Hi High (pH 8-9.5) 1.70 1.8 -7.37 2 5 0 58 290.363 7 ↓
Lo Low (pH 4.5-6) 1.70 5.82 -133.05 4 5 2 64 292.379 7 ↓

Analogs

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Popular Name: (1S)-N'-[(4-fluorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-fluorophenyl)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) 2.53 6.34 -46.37 2 3 1 33 263.336 6 ↓
Hi High (pH 8-9.5) 2.53 4.59 -4.95 1 3 0 28 262.328 6 ↓
Lo Low (pH 4.5-6) 2.53 8.62 -134.08 3 3 2 34 264.344 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(4-fluorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(4-fluorophenyl)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) 2.53 6.49 -46.08 2 3 1 33 263.336 6 ↓
Hi High (pH 8-9.5) 2.53 5.08 -4.16 1 3 0 28 262.328 6 ↓
Lo Low (pH 4.5-6) 2.53 8.67 -133.88 3 3 2 34 264.344 6 ↓

Analogs

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Popular Name: (1S)-N'-[(3-bromophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(3-bromophenyl)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) 3.15 7.85 -34.96 2 3 1 30 324.242 6 ↓
Hi High (pH 8-9.5) 3.15 5.14 -4.74 1 3 0 28 323.234 6 ↓
Mid Mid (pH 6-8) 3.15 6.89 -44.04 2 3 1 33 324.242 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(3-bromophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(3-bromophenyl)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) 3.15 7.76 -35.75 2 3 1 30 324.242 6 ↓
Hi High (pH 8-9.5) 3.15 5.57 -3.4 1 3 0 28 323.234 6 ↓
Mid Mid (pH 6-8) 3.15 7.04 -43.32 2 3 1 33 324.242 6 ↓

Analogs

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Popular Name: (1R)-1-(2-furyl)-N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-ethane-1,2-diamine (1R)-1-(2-furyl)-N'-[(4-methoxyp…

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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) 2.42 5.65 -43.63 2 4 1 42 275.372 7 ↓
Hi High (pH 8-9.5) 2.42 4.33 -4.95 1 4 0 38 274.364 7 ↓
Lo Low (pH 4.5-6) 2.42 7.91 -129.68 3 4 2 43 276.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-furyl)-N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-ethane-1,2-diamine (1S)-1-(2-furyl)-N'-[(4-methoxyp…

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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) 2.42 5.53 -43.71 2 4 1 42 275.372 7 ↓
Hi High (pH 8-9.5) 2.42 3.85 -5.7 1 4 0 38 274.364 7 ↓
Lo Low (pH 4.5-6) 2.42 7.87 -129.62 3 4 2 43 276.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(2,4-difluorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(2,4-difluorophenyl)met…

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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 7.36 -35.14 2 3 1 30 281.326 6 ↓
Hi High (pH 8-9.5) 2.62 4.66 -4.31 1 3 0 28 280.318 6 ↓
Lo Low (pH 4.5-6) 2.62 8.33 -116.17 3 3 2 34 282.334 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(2,4-difluorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(2,4-difluorophenyl)met…

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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 7.28 -34.72 2 3 1 30 281.326 6 ↓
Hi High (pH 8-9.5) 2.62 5.09 -4.18 1 3 0 28 280.318 6 ↓
Lo Low (pH 4.5-6) 2.62 8.34 -119.81 3 3 2 34 282.334 6 ↓

Analogs

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Popular Name: (1R)-1-(2-furyl)-N'-[(3-methoxyphenyl)methyl]-N,N-dimethyl-ethane-1,2-diamine (1R)-1-(2-furyl)-N'-[(3-methoxyp…

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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 6.51 -36.99 2 4 1 39 275.372 7 ↓
Hi High (pH 8-9.5) 2.40 4.33 -5.29 1 4 0 38 274.364 7 ↓
Mid Mid (pH 6-8) 2.40 5.72 -41.45 2 4 1 42 275.372 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-furyl)-N'-[(3-methoxyphenyl)methyl]-N,N-dimethyl-ethane-1,2-diamine (1S)-1-(2-furyl)-N'-[(3-methoxyp…

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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 6.57 -34.51 2 4 1 39 275.372 7 ↓
Hi High (pH 8-9.5) 2.40 3.85 -6.18 1 4 0 38 274.364 7 ↓
Mid Mid (pH 6-8) 2.40 5.58 -42.07 2 4 1 42 275.372 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(2-ethoxyphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(2-ethoxyphenyl)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) 2.75 6.92 -32.41 2 4 1 42 289.399 8 ↓
Hi High (pH 8-9.5) 2.75 4.91 -4.61 1 4 0 38 288.391 8 ↓
Lo Low (pH 4.5-6) 2.75 8.91 -119.12 3 4 2 43 290.407 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(2-ethoxyphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(2-ethoxyphenyl)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) 2.75 6.56 -36.29 2 4 1 42 289.399 8 ↓
Hi High (pH 8-9.5) 2.75 5.32 -4.47 1 4 0 38 288.391 8 ↓
Lo Low (pH 4.5-6) 2.75 8.9 -118.3 3 4 2 43 290.407 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-[(4-ethoxyphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1R)-N'-[(4-ethoxyphenyl)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) 2.80 6.5 -43.65 2 4 1 42 289.399 8 ↓
Hi High (pH 8-9.5) 2.80 4.77 -5.3 1 4 0 38 288.391 8 ↓
Lo Low (pH 4.5-6) 2.80 8.79 -129.92 3 4 2 43 290.407 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(4-ethoxyphenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(4-ethoxyphenyl)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) 2.80 6.49 -43.52 2 4 1 42 289.399 8 ↓
Hi High (pH 8-9.5) 2.80 5.2 -4.76 1 4 0 38 288.391 8 ↓
Lo Low (pH 4.5-6) 2.80 8.83 -129.66 3 4 2 43 290.407 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-[(3-fluorophenyl)methyl]-1-(2-furyl)-N,N-dimethyl-ethane-1,2-diamine (1S)-N'-[(3-fluorophenyl)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) 2.51 7.3 -35.77 2 3 1 30 263.336 6 ↓
Hi High (pH 8-9.5) 2.51 4.59 -5.63 1 3 0 28 262.328 6 ↓
Mid Mid (pH 6-8) 2.50 6.34 -44.99 2 3 1 33 263.336 6 ↓

Parameters Provided:

ring.id = 15573
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 = 15573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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