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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-3-nitro-aniline 4-methyl-N-[3-[(2S)-2-methyl-1-p…

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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) 3.67 9.87 -43.71 2 5 1 62 292.403 6 ↓

Analogs

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Popular Name: 4-methyl-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-3-nitro-aniline 4-methyl-N-[3-[(2R)-2-methyl-1-p…

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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) 3.67 9.87 -43.71 2 5 1 62 292.403 6 ↓

Analogs

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Popular Name: 4-methyl-N-[(2R)-2-methyl-3-(1-piperidyl)propyl]-3-nitro-aniline 4-methyl-N-[(2R)-2-methyl-3-(1-p…

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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) 3.82 10.14 -44.85 2 5 1 62 292.403 6 ↓

Analogs

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Popular Name: 4-methyl-N-[(2S)-2-methyl-3-(1-piperidyl)propyl]-3-nitro-aniline 4-methyl-N-[(2S)-2-methyl-3-(1-p…

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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) 3.82 10.14 -44.81 2 5 1 62 292.403 6 ↓

Analogs

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Popular Name: 4-methyl-N1-[3-[(2S)-2-methyl-1-piperidyl]propyl]benzene-1,3-diamine 4-methyl-N1-[3-[(2S)-2-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) 3.19 7.18 -34.95 4 3 1 42 262.421 5 ↓

Analogs

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Popular Name: 4-methyl-N1-[3-[(2R)-2-methyl-1-piperidyl]propyl]benzene-1,3-diamine 4-methyl-N1-[3-[(2R)-2-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) 3.19 7.18 -34.96 4 3 1 42 262.421 5 ↓

Analogs

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Popular Name: N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-3-nitro-aniline N-[3-[(2R)-2-methyl-1-piperidyl]…

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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 9.22 -43.87 2 5 1 62 278.376 6 ↓

Analogs

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Popular Name: N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-3-nitro-aniline N-[3-[(2S)-2-methyl-1-piperidyl]…

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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 9.22 -43.84 2 5 1 62 278.376 6 ↓

Analogs

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Popular Name: N1-[3-[(2R)-2-methyl-1-piperidyl]propyl]-4-nitro-benzene-1,2-diamine N1-[3-[(2R)-2-methyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 7.4 -47.3 4 6 1 88 293.391 6 ↓

Analogs

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Popular Name: N1-[3-[(2S)-2-methyl-1-piperidyl]propyl]-4-nitro-benzene-1,2-diamine N1-[3-[(2S)-2-methyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 7.4 -47.3 4 6 1 88 293.391 6 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2S)-2-methyl-3-(1-piperidyl)propyl]amino]benzonitrile 5-chloro-2-[[(2S)-2-methyl-3-(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) 3.84 9.73 -41.48 2 3 1 40 292.834 5 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2R)-2-methyl-3-(1-piperidyl)propyl]amino]benzonitrile 5-chloro-2-[[(2R)-2-methyl-3-(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) 3.84 9.71 -41.5 2 3 1 40 292.834 5 ↓

Analogs

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Popular Name: 5-chloro-2-[3-[(2R)-2-methyl-1-piperidyl]propylamino]benzenecarbothioamide 5-chloro-2-[3-[(2R)-2-methyl-1-p…

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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) 3.74 8.31 -45.85 4 3 1 42 326.917 6 ↓

Analogs

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Popular Name: 5-chloro-2-[3-[(2S)-2-methyl-1-piperidyl]propylamino]benzenecarbothioamide 5-chloro-2-[3-[(2S)-2-methyl-1-p…

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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) 3.74 8.31 -46.21 4 3 1 42 326.917 6 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2S)-2-methyl-3-(1-piperidyl)propyl]amino]benzonitrile 2-chloro-6-[[(2S)-2-methyl-3-(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) 3.82 9.63 -42.85 2 3 1 40 292.834 5 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2R)-2-methyl-3-(1-piperidyl)propyl]amino]benzonitrile 2-chloro-6-[[(2R)-2-methyl-3-(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) 3.82 9.61 -42.87 2 3 1 40 292.834 5 ↓

Analogs

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Popular Name: 2-chloro-6-[3-[(2R)-2-methyl-1-piperidyl]propylamino]benzenecarbothioamide 2-chloro-6-[3-[(2R)-2-methyl-1-p…

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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) 3.71 8.22 -44.47 4 3 1 42 326.917 6 ↓

Analogs

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Popular Name: 2-chloro-6-[3-[(2S)-2-methyl-1-piperidyl]propylamino]benzenecarbothioamide 2-chloro-6-[3-[(2S)-2-methyl-1-p…

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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) 3.71 8.22 -44.1 4 3 1 42 326.917 6 ↓

Analogs

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Popular Name: 2-chloro-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-4-nitro-aniline 2-chloro-N-[3-[(2R)-2-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 9.61 -47.53 2 5 1 62 312.821 6 ↓

Analogs

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Popular Name: 2-chloro-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-4-nitro-aniline 2-chloro-N-[3-[(2S)-2-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.90 9.74 -47.17 2 5 1 62 312.821 6 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-(trifluoromethyl)-1-piperidyl]propyl]aniline N-[3-[(3S)-3-(trifluoromethyl)-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) 3.79 8.94 -43.39 2 2 1 16 287.349 6 ↓
Hi High (pH 8-9.5) 3.79 6.71 -3.51 1 2 0 15 286.341 6 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-(trifluoromethyl)-1-piperidyl]propyl]aniline N-[3-[(3R)-3-(trifluoromethyl)-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) 3.79 8.94 -43.41 2 2 1 16 287.349 6 ↓
Hi High (pH 8-9.5) 3.79 6.71 -3.51 1 2 0 15 286.341 6 ↓

Analogs

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Popular Name: N-[3-(4-methyl-1-piperidyl)propyl]aniline N-[3-(4-methyl-1-piperidyl)propy…

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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) 3.25 8.65 -37.4 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-[3-[(2R)-2-methyl-1-piperidyl]propyl]aniline N-[3-[(2R)-2-methyl-1-piperidyl]…

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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) 3.33 8.52 -34.76 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-[3-[(2S)-2-methyl-1-piperidyl]propyl]aniline N-[3-[(2S)-2-methyl-1-piperidyl]…

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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) 3.33 8.52 -34.75 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-methyl-1-piperidyl]propyl]aniline N-[3-[(3R)-3-methyl-1-piperidyl]…

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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) 3.24 8.63 -36.85 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-methyl-1-piperidyl]propyl]aniline N-[3-[(3S)-3-methyl-1-piperidyl]…

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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) 3.24 8.63 -36.84 2 2 1 16 233.379 5 ↓

Analogs

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Popular Name: N-[3-[(3S,5R)-3,5-dimethyl-1-piperidyl]propyl]aniline N-[3-[(3S,5R)-3,5-dimethyl-1-pip…

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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) 3.72 9.22 -37.34 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]aniline N-[3-[(3S,5S)-3,5-dimethyl-1-pip…

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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) 3.72 9.23 -36.57 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(3R,5R)-3,5-dimethyl-1-piperidyl]propyl]aniline N-[3-[(3R,5R)-3,5-dimethyl-1-pip…

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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) 3.72 9.23 -36.58 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(2R)-2-ethyl-1-piperidyl]propyl]aniline N-[3-[(2R)-2-ethyl-1-piperidyl]p…

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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) 3.87 9.12 -35.21 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-[3-[(2S)-2-ethyl-1-piperidyl]propyl]aniline N-[3-[(2S)-2-ethyl-1-piperidyl]p…

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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) 3.87 9.13 -35.19 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-[3-(4-methoxy-1-piperidyl)propyl]aniline N-[3-(4-methoxy-1-piperidyl)prop…

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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 7.05 -40.33 2 3 1 26 249.378 6 ↓

Analogs

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Popular Name: 1-(3-anilinopropyl)-N,N-dimethyl-piperidin-4-amine 1-(3-anilinopropyl)-N,N-dimethyl…

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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) 2.52 6.81 -34.85 2 3 1 20 262.421 6 ↓
Mid Mid (pH 6-8) 2.52 9.06 -102.55 3 3 2 21 263.429 6 ↓
Mid Mid (pH 6-8) 2.52 6.46 -39.5 2 3 1 20 262.421 6 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-ethyl-1-piperidyl]propyl]aniline N-[3-[(3R)-3-ethyl-1-piperidyl]p…

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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) 3.75 9.29 -37.5 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-ethyl-1-piperidyl]propyl]aniline N-[3-[(3S)-3-ethyl-1-piperidyl]p…

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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) 3.75 9.29 -37.49 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-[3-[(2R,3R)-2,3-dimethyl-1-piperidyl]propyl]aniline N-[3-[(2R,3R)-2,3-dimethyl-1-pip…

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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 8.99 -34.57 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(2R,3S)-2,3-dimethyl-1-piperidyl]propyl]aniline N-[3-[(2R,3S)-2,3-dimethyl-1-pip…

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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 8.97 -35.15 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(2R,4R)-2,4-dimethyl-1-piperidyl]propyl]aniline N-[3-[(2R,4R)-2,4-dimethyl-1-pip…

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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 9.13 -35.57 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-[(2R,4S)-2,4-dimethyl-1-piperidyl]propyl]aniline N-[3-[(2R,4S)-2,4-dimethyl-1-pip…

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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 8.91 -35.16 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[3-(4-propyl-1-piperidyl)propyl]aniline N-[3-(4-propyl-1-piperidyl)propy…

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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) 4.49 10.07 -38.1 2 2 1 16 261.433 7 ↓

Analogs

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Popular Name: N-[3-(4-ethoxy-1-piperidyl)propyl]aniline N-[3-(4-ethoxy-1-piperidyl)propy…

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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 8.01 -40.3 2 3 1 26 263.405 7 ↓

Analogs

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Popular Name: N-[3-[4-(dimethylaminomethyl)-1-piperidyl]propyl]aniline N-[3-[4-(dimethylaminomethyl)-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) 2.90 10 -97.2 3 3 2 21 277.456 7 ↓
Hi High (pH 8-9.5) 2.90 7.78 -38.79 2 3 1 20 276.448 7 ↓

Analogs

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Popular Name: N-[3-(4-ethyl-1-piperidyl)propyl]aniline N-[3-(4-ethyl-1-piperidyl)propyl…

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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) 3.93 9.31 -37.84 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-propoxy-1-piperidyl]propyl]aniline N-[3-[(3R)-3-propoxy-1-piperidyl…

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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) 3.35 8.79 -39.01 2 3 1 26 277.432 8 ↓
Hi High (pH 8-9.5) 3.35 6.55 -3.41 1 3 0 24 276.424 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S)-3-propoxy-1-piperidyl]propyl]aniline N-[3-[(3S)-3-propoxy-1-piperidyl…

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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) 3.35 8.79 -39.01 2 3 1 26 277.432 8 ↓
Hi High (pH 8-9.5) 3.35 6.55 -3.41 1 3 0 24 276.424 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3R)-3-ethoxy-1-piperidyl]propyl]aniline N-[3-[(3R)-3-ethoxy-1-piperidyl]…

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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) 2.85 8 -38.92 2 3 1 26 263.405 7 ↓
Hi High (pH 8-9.5) 2.85 5.76 -3.51 1 3 0 24 262.397 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S)-3-ethoxy-1-piperidyl]propyl]aniline N-[3-[(3S)-3-ethoxy-1-piperidyl]…

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 8 -38.96 2 3 1 26 263.405 7 ↓
Hi High (pH 8-9.5) 2.85 5.76 -3.51 1 3 0 24 262.397 7 ↓

Analogs

37995915
37995915

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Popular Name: 4-methyl-N-[3-[(2S)-2-methyl-1-piperidyl]propyl]-2-nitro-aniline 4-methyl-N-[3-[(2S)-2-methyl-1-p…

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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) 3.67 10.16 -40.65 2 5 1 62 292.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[3-[(2R)-2-methyl-1-piperidyl]propyl]-2-nitro-aniline 4-methyl-N-[3-[(2R)-2-methyl-1-p…

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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) 3.67 10.16 -40.6 2 5 1 62 292.403 6 ↓

Parameters Provided:

ring.id = 5377
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 = 5377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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