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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1-methylimidazol-2-yl)-N-[(3-nitrophenyl)methyl]methanamine 1-(1-methylimidazol-2-yl)-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) 0.99 6.45 -38.56 2 6 1 77 247.278 5 ↓
Mid Mid (pH 6-8) 0.99 5.99 -15.85 1 6 0 76 246.27 5 ↓
Lo Low (pH 4.5-6) 0.99 7.8 -129.95 3 6 2 82 248.286 5 ↓

Analogs

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Popular Name: 1-(1-ethylimidazol-2-yl)-N-[(3-nitrophenyl)methyl]methanamine 1-(1-ethylimidazol-2-yl)-N-[(3-n…

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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) 1.37 7.63 -38.43 2 6 1 77 261.305 6 ↓
Mid Mid (pH 6-8) 1.37 6.86 -15.32 1 6 0 76 260.297 6 ↓
Lo Low (pH 4.5-6) 1.37 8.74 -130.26 3 6 2 82 262.313 6 ↓

Analogs

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Popular Name: N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine N-(1H-imidazol-2-ylmethyl)-1-(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) 0.92 5.14 -40.61 3 6 1 88 233.251 5 ↓
Mid Mid (pH 6-8) 0.92 4.34 -11.38 2 6 0 87 232.243 5 ↓
Lo Low (pH 4.5-6) 0.92 6.5 -133.77 4 6 2 92 234.259 5 ↓

Analogs

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Popular Name: 1-(5-chloro-1-methyl-imidazol-2-yl)-N-[(3-nitrophenyl)methyl]methanamine 1-(5-chloro-1-methyl-imidazol-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) 1.79 6.35 -14.46 1 6 0 76 280.715 5 ↓
Mid Mid (pH 6-8) 1.79 6.82 -40.91 2 6 1 77 281.723 5 ↓
Lo Low (pH 4.5-6) 1.79 7.72 -63.76 2 6 1 80 281.723 5 ↓

Analogs

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Popular Name: 1-(5-chloro-1-methyl-imidazol-2-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-methanamine 1-(5-chloro-1-methyl-imidazol-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) 1.92 5.83 -9.99 0 5 0 40 309.797 6 ↓
Mid Mid (pH 6-8) 1.92 6.07 -32.78 1 5 1 41 310.805 6 ↓
Mid Mid (pH 6-8) 1.92 8.18 -43.69 1 5 1 41 310.805 6 ↓

Analogs

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Popular Name: 4-methoxy-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzoic 4-methoxy-3-[[methyl-[(1-methyli…

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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) 1.20 5.76 -52.91 0 6 -1 70 288.327 6 ↓
Mid Mid (pH 6-8) 1.20 6.4 -64.91 1 6 0 72 289.335 6 ↓
Lo Low (pH 4.5-6) 1.20 8.11 -61.48 1 6 0 72 289.335 6 ↓

Analogs

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Popular Name: 4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-2-nitro-aniline 4-[[methyl-[(1-methylimidazol-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) 0.67 5.24 -36.22 3 7 1 94 276.32 5 ↓
Hi High (pH 8-9.5) 0.67 4.6 -15.61 2 7 0 93 275.312 5 ↓
Lo Low (pH 4.5-6) 0.67 6.93 -54.15 3 7 1 94 276.32 5 ↓

Analogs

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Popular Name: 2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-nitro-aniline 2-[[methyl-[(1-methylimidazol-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) 0.67 5.19 -40.32 3 7 1 94 276.32 5 ↓
Hi High (pH 8-9.5) 0.67 4.94 -12.67 2 7 0 93 275.312 5 ↓

Analogs

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Popular Name: N-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-2-nitro-aniline N-methyl-4-[[methyl-[(1-methylim…

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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) 1.05 6.24 -38.08 2 7 1 80 290.347 6 ↓
Hi High (pH 8-9.5) 1.05 5.6 -12.01 1 7 0 79 289.339 6 ↓
Lo Low (pH 4.5-6) 1.05 7.92 -50.77 2 7 1 80 290.347 6 ↓

Analogs

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Popular Name: N-methyl-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-4-nitro-aniline N-methyl-2-[[methyl-[(1-methylim…

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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) 1.05 5.46 -11.8 1 7 0 79 289.339 6 ↓
Mid Mid (pH 6-8) 1.05 6.11 -41.13 2 7 1 80 290.347 6 ↓
Lo Low (pH 4.5-6) 1.05 7.89 -51.93 2 7 1 80 290.347 6 ↓

Analogs

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Popular Name: N-[(4-hydrazino-3-nitro-phenyl)methyl]-N-methyl-1-(1-methylimidazol-2-yl)methanamine N-[(4-hydrazino-3-nitro-phenyl)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) 0.43 4.98 -36.7 4 8 1 106 291.335 6 ↓
Hi High (pH 8-9.5) 0.43 4.33 -15.4 3 8 0 105 290.327 6 ↓
Lo Low (pH 4.5-6) 0.43 6.67 -54.58 4 8 1 106 291.335 6 ↓

Analogs

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Popular Name: N-[(2-hydrazino-5-nitro-phenyl)methyl]-N-methyl-1-(1-methylimidazol-2-yl)methanamine N-[(2-hydrazino-5-nitro-phenyl)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) 0.43 4.92 -41.9 4 8 1 106 291.335 6 ↓
Hi High (pH 8-9.5) 0.43 4.27 -11.94 3 8 0 105 290.327 6 ↓
Lo Low (pH 4.5-6) 0.43 6.67 -53.79 4 8 1 106 291.335 6 ↓

Analogs

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Popular Name: 2-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]aniline 2-methyl-4-[[methyl-[(1-methylim…

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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) 1.16 5.13 -29.51 3 4 1 48 245.35 4 ↓
Hi High (pH 8-9.5) 1.16 4.49 -9.22 2 4 0 47 244.342 4 ↓
Mid Mid (pH 6-8) 1.16 7.42 -104.42 4 4 2 50 246.358 4 ↓

Analogs

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Popular Name: 2-methyl-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]aniline 2-methyl-5-[[methyl-[(1-methylim…

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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) 1.16 4.49 -9.34 2 4 0 47 244.342 4 ↓
Mid Mid (pH 6-8) 1.16 5.13 -29.75 3 4 1 48 245.35 4 ↓
Lo Low (pH 4.5-6) 1.16 6.81 -40.56 3 4 1 48 245.35 4 ↓

Analogs

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Popular Name: 4-[[(1-ethylimidazol-2-yl)methyl-methyl-amino]methyl]benzoic 4-[[(1-ethylimidazol-2-yl)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) 1.59 7.25 -55.82 0 5 -1 61 272.328 6 ↓
Mid Mid (pH 6-8) 1.59 8.41 -70.23 1 5 0 62 273.336 6 ↓
Lo Low (pH 4.5-6) 1.59 9.56 -79.28 1 5 0 62 273.336 6 ↓

Analogs

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Popular Name: 2-[benzyl-[(1-ethylimidazol-2-yl)methyl]amino]ethanol 2-[benzyl-[(1-ethylimidazol-2-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) 1.05 4.58 -9.35 1 4 0 41 259.353 7 ↓
Mid Mid (pH 6-8) 1.05 5.82 -27.83 2 4 1 43 260.361 7 ↓
Lo Low (pH 4.5-6) 1.05 6.93 -103.86 3 4 2 44 261.369 7 ↓

Analogs

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Popular Name: N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine N-[[1-(difluoromethyl)imidazol-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) 2.51 6.39 -8.32 1 3 0 30 305.25 6 ↓
Mid Mid (pH 6-8) 2.51 7.72 -48.82 2 3 1 34 306.258 6 ↓
Lo Low (pH 4.5-6) 2.51 6.74 -35.88 2 3 1 31 306.258 6 ↓

Analogs

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Popular Name: (2R)-2-[(1-methylimidazol-2-yl)methylamino]-2-phenyl-ethanol (2R)-2-[(1-methylimidazol-2-yl)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) 0.61 3.53 -31.34 3 4 1 51 232.307 5 ↓
Hi High (pH 8-9.5) 0.61 3.08 -10.6 2 4 0 50 231.299 5 ↓
Mid Mid (pH 6-8) 0.61 4.18 -41.2 3 4 1 55 232.307 5 ↓

Analogs

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Popular Name: (2S)-2-[(1-methylimidazol-2-yl)methylamino]-2-phenyl-ethanol (2S)-2-[(1-methylimidazol-2-yl)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) 0.61 3.42 -30.8 3 4 1 51 232.307 5 ↓
Hi High (pH 8-9.5) 0.61 2.96 -10.05 2 4 0 50 231.299 5 ↓
Mid Mid (pH 6-8) 0.61 4.16 -42.36 3 4 1 55 232.307 5 ↓

Analogs

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Popular Name: (2R)-2-[(1-ethylimidazol-2-yl)methylamino]-2-phenyl-ethanol (2R)-2-[(1-ethylimidazol-2-yl)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) 0.98 4.71 -31.02 3 4 1 51 246.334 6 ↓
Hi High (pH 8-9.5) 0.98 3.95 -10.11 2 4 0 50 245.326 6 ↓
Mid Mid (pH 6-8) 0.98 5.52 -107.85 4 4 2 56 247.342 6 ↓

Analogs

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Popular Name: (2S)-2-[(1-ethylimidazol-2-yl)methylamino]-2-phenyl-ethanol (2S)-2-[(1-ethylimidazol-2-yl)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) 0.98 4.59 -30.27 3 4 1 51 246.334 6 ↓
Hi High (pH 8-9.5) 0.98 3.83 -9.55 2 4 0 50 245.326 6 ↓
Mid Mid (pH 6-8) 0.98 5.04 -41.72 3 4 1 55 246.334 6 ↓

Analogs

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Popular Name: (2R)-2-phenyl-2-[(1-propylimidazol-2-yl)methylamino]ethanol (2R)-2-phenyl-2-[(1-propylimidaz…

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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 5.46 -31.22 3 4 1 51 260.361 7 ↓
Hi High (pH 8-9.5) 1.49 4.7 -9.64 2 4 0 50 259.353 7 ↓
Mid Mid (pH 6-8) 1.49 6.29 -109.11 4 4 2 56 261.369 7 ↓

Analogs

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Popular Name: (2S)-2-phenyl-2-[(1-propylimidazol-2-yl)methylamino]ethanol (2S)-2-phenyl-2-[(1-propylimidaz…

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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 5.35 -30.33 3 4 1 51 260.361 7 ↓
Hi High (pH 8-9.5) 1.49 4.59 -9.14 2 4 0 50 259.353 7 ↓
Mid Mid (pH 6-8) 1.49 6.29 -108.91 4 4 2 56 261.369 7 ↓

Analogs

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Popular Name: (2S)-2-(1H-imidazol-2-ylmethylamino)-2-phenyl-ethanol (2S)-2-(1H-imidazol-2-ylmethylam…

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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) 0.54 2.52 -42.18 4 4 1 66 218.28 5 ↓
Mid Mid (pH 6-8) 0.54 3.32 -111.77 5 4 2 67 219.288 5 ↓
Mid Mid (pH 6-8) 0.54 2.22 -32.99 4 4 1 62 218.28 5 ↓

Analogs

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Popular Name: (2R)-2-(1H-imidazol-2-ylmethylamino)-2-phenyl-ethanol (2R)-2-(1H-imidazol-2-ylmethylam…

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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) 0.54 2.52 -41.31 4 4 1 66 218.28 5 ↓
Mid Mid (pH 6-8) 0.54 1.32 -8.52 3 4 0 61 217.272 5 ↓
Mid Mid (pH 6-8) 0.54 2.12 -32.43 4 4 1 62 218.28 5 ↓

Analogs

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Popular Name: (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-phenyl-ethanol (2S)-2-[[1-(difluoromethyl)imida…

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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) 1.17 4.25 -39.02 3 4 1 55 268.287 6 ↓
Mid Mid (pH 6-8) 1.17 3.2 -9.43 2 4 0 50 267.279 6 ↓

Analogs

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Popular Name: (2R)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-phenyl-ethanol (2R)-2-[[1-(difluoromethyl)imida…

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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) 1.17 4.3 -39.04 3 4 1 55 268.287 6 ↓
Mid Mid (pH 6-8) 1.17 3.09 -9.08 2 4 0 50 267.279 6 ↓

Analogs

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Popular Name: (2R)-2-[(5-chloro-1-methyl-imidazol-2-yl)methylamino]-2-phenyl-ethanol (2R)-2-[(5-chloro-1-methyl-imida…

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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) 1.41 4.54 -43.59 3 4 1 55 266.752 5 ↓
Mid Mid (pH 6-8) 1.41 3.44 -8.94 2 4 0 50 265.744 5 ↓

Analogs

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Popular Name: (2S)-2-[(5-chloro-1-methyl-imidazol-2-yl)methylamino]-2-phenyl-ethanol (2S)-2-[(5-chloro-1-methyl-imida…

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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) 1.41 4.52 -44.69 3 4 1 55 266.752 5 ↓
Mid Mid (pH 6-8) 1.41 3.33 -8.43 2 4 0 50 265.744 5 ↓

Analogs

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Popular Name: 2-fluoro-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]aniline 2-fluoro-4-[[methyl-[(1-methylim…

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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) 0.88 3.79 -10.83 2 4 0 47 248.305 4 ↓
Mid Mid (pH 6-8) 0.88 4.43 -31.33 3 4 1 48 249.313 4 ↓
Lo Low (pH 4.5-6) 0.88 6.12 -44.84 3 4 1 48 249.313 4 ↓

Analogs

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Popular Name: 1-(4-methoxy-3,5-dimethyl-phenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine 1-(4-methoxy-3,5-dimethyl-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) 2.11 7.05 -32.13 1 4 1 32 274.388 5 ↓
Hi High (pH 8-9.5) 2.11 6.82 -9.05 0 4 0 30 273.38 5 ↓
Mid Mid (pH 6-8) 2.11 9.34 -111.58 2 4 2 33 275.396 5 ↓

Analogs

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Popular Name: (1S)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-phenyl-pentan-1-amine (1S)-N,4-dimethyl-N-[(1-methylim…

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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) 3.41 9.15 -8.14 0 3 0 21 285.435 7 ↓
Mid Mid (pH 6-8) 3.41 10.16 -27.7 1 3 1 22 286.443 7 ↓
Lo Low (pH 4.5-6) 3.41 11.46 -39.66 1 3 1 22 286.443 7 ↓

Analogs

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Popular Name: (1R)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-phenyl-pentan-1-amine (1R)-N,4-dimethyl-N-[(1-methylim…

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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) 3.41 9.28 -6.51 0 3 0 21 285.435 7 ↓
Mid Mid (pH 6-8) 3.41 9.94 -27.63 1 3 1 22 286.443 7 ↓
Lo Low (pH 4.5-6) 3.41 11.6 -35.39 1 3 1 22 286.443 7 ↓

Analogs

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Popular Name: (2S)-2-(2-methoxy-5-methyl-phenyl)-2-[(1-methylimidazol-2-yl)methyl-propyl-amino]acetic (2S)-2-(2-methoxy-5-methyl-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) 2.04 10.12 -75.09 2 6 1 73 332.424 8 ↓
Mid Mid (pH 6-8) 2.04 10.15 -29.44 1 6 0 72 331.416 8 ↓

Analogs

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Popular Name: (2R)-2-(2-methoxy-5-methyl-phenyl)-2-[(1-methylimidazol-2-yl)methyl-propyl-amino]acetic (2R)-2-(2-methoxy-5-methyl-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) 2.04 10.27 -62.65 2 6 1 73 332.424 8 ↓
Mid Mid (pH 6-8) 2.04 10.13 -25.09 1 6 0 72 331.416 8 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]prop-2-en-1-amine N-[(4-fluorophenyl)methyl]-N-[(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) 2.11 7.32 -9.59 0 3 0 21 259.328 6 ↓
Mid Mid (pH 6-8) 2.11 8.15 -31 1 3 1 22 260.336 6 ↓
Lo Low (pH 4.5-6) 2.11 9.66 -39.86 1 3 1 22 260.336 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-N-(p-tolylmethyl)ethanamine 2-methoxy-N-[(1-methylimidazol-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) 1.74 6.99 -31.68 1 4 1 32 274.388 7 ↓
Hi High (pH 8-9.5) 1.74 6.77 -8.3 0 4 0 30 273.38 7 ↓
Lo Low (pH 4.5-6) 1.74 8.9 -35.47 1 4 1 31 274.388 7 ↓

Analogs

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Popular Name: (2S)-2-[(1-ethylimidazol-2-yl)methyl-methyl-amino]-2-(4-fluoro-3-methyl-phenyl)acetic (2S)-2-[(1-ethylimidazol-2-yl)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) 1.65 10.97 -66.7 2 5 1 64 306.361 6 ↓
Hi High (pH 8-9.5) 1.65 9.44 -38.62 1 5 0 62 305.353 6 ↓
Hi High (pH 8-9.5) 1.65 8.38 -52.13 0 5 -1 61 304.345 6 ↓

Analogs

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Popular Name: (2R)-2-[(1-ethylimidazol-2-yl)methyl-methyl-amino]-2-(4-fluoro-3-methyl-phenyl)acetic (2R)-2-[(1-ethylimidazol-2-yl)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) 1.65 11.06 -67.11 2 5 1 64 306.361 6 ↓
Hi High (pH 8-9.5) 1.65 8.72 -42.75 0 5 -1 61 304.345 6 ↓
Hi High (pH 8-9.5) 1.65 9.12 -41.43 1 5 0 62 305.353 6 ↓

Analogs

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Popular Name: N-[(2-allyloxyphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]ethanamine N-[(2-allyloxyphenyl)methyl]-N-[…

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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) 2.33 7.84 -8.21 0 4 0 30 285.391 8 ↓
Mid Mid (pH 6-8) 2.33 8.37 -28.95 1 4 1 32 286.399 8 ↓
Lo Low (pH 4.5-6) 2.33 10.13 -31.31 1 4 1 31 286.399 8 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-2-methoxy-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]ethanamine N-[(2-fluorophenyl)methyl]-2-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) 1.39 7.1 -25.99 1 5 1 41 322.404 10 ↓
Hi High (pH 8-9.5) 1.39 5.98 -11.6 0 5 0 40 321.396 10 ↓

Analogs

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Popular Name: N-[4-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenyl]acetamide N-[4-[[1H-imidazol-2-ylmethyl(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) 0.45 4.28 -36.6 3 5 1 62 259.333 5 ↓
Mid Mid (pH 6-8) 0.45 3.28 -14.06 2 5 0 61 258.325 5 ↓
Lo Low (pH 4.5-6) 0.45 5.58 -46.14 3 5 1 62 259.333 5 ↓

Analogs

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Popular Name: N-[(3-chloro-4-methoxy-phenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine N-[(3-chloro-4-methoxy-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) 2.64 7.87 -32.88 1 4 1 32 308.833 6 ↓
Hi High (pH 8-9.5) 2.64 6.73 -11.77 0 4 0 30 307.825 6 ↓
Mid Mid (pH 6-8) 2.64 9.54 -108 2 4 2 33 309.841 6 ↓

Analogs

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Popular Name: N-(1H-imidazol-2-ylmethyl)-N',N'-dimethyl-N-(o-tolylmethyl)ethane-1,2-diamine N-(1H-imidazol-2-ylmethyl)-N',N'…

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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) 1.66 9.25 -88.64 3 4 2 38 274.412 7 ↓
Hi High (pH 8-9.5) 1.66 4.94 -4.89 1 4 0 35 272.396 7 ↓
Mid Mid (pH 6-8) 1.66 7.61 -42.03 2 4 1 36 273.404 7 ↓

Analogs

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Popular Name: 2-[1H-imidazol-2-ylmethyl(o-tolylmethyl)amino]ethanol 2-[1H-imidazol-2-ylmethyl(o-toly…

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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) 1.00 3.66 -28.88 3 4 1 53 246.334 6 ↓
Hi High (pH 8-9.5) 1.00 3.04 -8.6 2 4 0 52 245.326 6 ↓
Mid Mid (pH 6-8) 1.00 6.03 -102.92 4 4 2 55 247.342 6 ↓

Analogs

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Popular Name: [2,4,6-trimethyl-3-[[[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]phenyl]methyl [2,4,6-trimethyl-3-[[[(1R)-2-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) 3.53 11.42 -34.12 2 5 1 57 358.506 8 ↓
Mid Mid (pH 6-8) 3.53 11.05 -9.76 1 5 0 56 357.498 8 ↓
Mid Mid (pH 6-8) 3.53 11.57 -112.2 3 5 2 62 359.514 8 ↓

Analogs

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Popular Name: [2,4,6-trimethyl-3-[[[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]phenyl]methyl [2,4,6-trimethyl-3-[[[(1S)-2-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) 3.53 10.55 -33.41 2 5 1 57 358.506 8 ↓
Mid Mid (pH 6-8) 3.53 10.17 -11.84 1 5 0 56 357.498 8 ↓
Mid Mid (pH 6-8) 3.53 10.94 -41.55 2 5 1 61 358.506 8 ↓

Analogs

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Popular Name: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-(2,4,5-trimethylphenyl)methanamine N-(1H-imidazol-2-ylmethyl)-N-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) 2.44 7.34 -32.37 2 3 1 33 244.362 4 ↓
Mid Mid (pH 6-8) 2.44 6.96 -7.32 1 3 0 32 243.354 4 ↓
Lo Low (pH 4.5-6) 2.44 8.7 -39.12 2 3 1 33 244.362 4 ↓

Analogs

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Popular Name: 1-(2-chloro-6-fluoro-3-methyl-phenyl)-N-(2H-imidazol-2-ylmethyl)-N-methyl-methanamine 1-(2-chloro-6-fluoro-3-methyl-ph…

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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) 2.38 6.2 -28.6 2 3 1 33 268.743 4 ↓
Mid Mid (pH 6-8) 2.38 5.19 -8.74 1 3 0 32 267.735 4 ↓
Lo Low (pH 4.5-6) 2.38 8.43 -99.57 3 3 2 34 269.751 4 ↓

Analogs

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Popular Name: N-(1H-imidazol-2-ylmethyl)-N-(o-tolylmethyl)prop-2-en-1-amine N-(1H-imidazol-2-ylmethyl)-N-(o-…

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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) 2.28 7.43 -30.98 2 3 1 33 242.346 6 ↓
Mid Mid (pH 6-8) 2.28 6.35 -6.67 1 3 0 32 241.338 6 ↓
Lo Low (pH 4.5-6) 2.28 8.79 -34.03 2 3 1 33 242.346 6 ↓

Parameters Provided:

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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 = 36303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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