UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-2-[(1R)-1-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]phenol 4-methyl-2-[(1R)-1-[3-(4-methylp…

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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) 2.61 5.3 -89.68 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 2.61 5.2 -110.06 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 2.61 2.93 -41.21 3 4 1 43 292.447 6 ↓

Analogs

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Popular Name: 4-methyl-2-[(1S)-1-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]phenol 4-methyl-2-[(1S)-1-[3-(4-methylp…

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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) 2.61 5.32 -91.05 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 2.61 5.22 -112.09 4 4 2 45 293.455 6 ↓
Mid Mid (pH 6-8) 2.61 2.95 -42.46 3 4 1 43 292.447 6 ↓

Analogs

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Popular Name: N-[(2,4-dimethylphenyl)methyl]-3-(4-methylpiperazin-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) 2.51 8.18 -90.7 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.51 8.05 -111.29 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.51 5.71 -42.61 2 3 1 23 276.448 6 ↓

Analogs

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Popular Name: N-[(5-bromo-2-fluoro-phenyl)methyl]-3-(4-methylpiperazin-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) 2.59 7.52 -89.58 3 3 2 24 346.288 6 ↓
Hi High (pH 8-9.5) 2.59 3.64 -3.44 1 3 0 19 344.272 6 ↓
Mid Mid (pH 6-8) 2.59 7.39 -109.66 3 3 2 24 346.288 6 ↓

Analogs

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Popular Name: 4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol 4-[[3-(4-methylpiperazin-1-yl)pr…

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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) 1.21 3.97 -93.89 4 4 2 45 265.401 6 ↓
Hi High (pH 8-9.5) 1.21 2.3 -67.92 2 4 0 46 263.385 6 ↓
Mid Mid (pH 6-8) 1.21 3.84 -113.78 4 4 2 45 265.401 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(2-chlorophenyl)methyl]-3-(4-…

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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) 2.32 7.33 -85.51 3 3 2 24 283.847 6 ↓
Hi High (pH 8-9.5) 2.32 3.41 -3.77 1 3 0 19 281.831 6 ↓
Mid Mid (pH 6-8) 2.32 7.2 -105.18 3 3 2 24 283.847 6 ↓

Analogs

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Popular Name: N,N-dimethyl-4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]aniline N,N-dimethyl-4-[[3-(4-methylpipe…

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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 7.35 -89.65 3 4 2 28 292.471 7 ↓
Mid Mid (pH 6-8) 1.79 7.22 -109.24 3 4 2 28 292.471 7 ↓
Mid Mid (pH 6-8) 1.79 4.88 -42.42 2 4 1 26 291.463 7 ↓

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-bromophenyl)methyl]-3-(4-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) 2.50 7.47 -95.68 3 3 2 24 328.298 6 ↓
Mid Mid (pH 6-8) 2.50 7.34 -116.24 3 3 2 24 328.298 6 ↓
Mid Mid (pH 6-8) 2.50 5.01 -47.83 2 3 1 23 327.29 6 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-chlorophenyl)methyl]-3-(4-…

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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) 2.37 7.37 -95.4 3 3 2 24 283.847 6 ↓
Mid Mid (pH 6-8) 2.37 7.24 -115.9 3 3 2 24 283.847 6 ↓
Mid Mid (pH 6-8) 2.37 4.9 -47.64 2 3 1 23 282.839 6 ↓

Analogs

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Popular Name: 2-methoxy-4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol 2-methoxy-4-[[3-(4-methylpiperaz…

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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) 1.03 4.12 -96.32 4 5 2 54 295.427 7 ↓
Hi High (pH 8-9.5) 1.03 2.44 -71.93 2 5 0 55 293.411 7 ↓
Mid Mid (pH 6-8) 1.03 3.99 -116.57 4 5 2 54 295.427 7 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-fluorophenyl)methyl]-3-(4-…

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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 6.92 -96.57 3 3 2 24 267.392 6 ↓
Mid Mid (pH 6-8) 1.85 6.79 -117.17 3 3 2 24 267.392 6 ↓
Mid Mid (pH 6-8) 1.85 4.45 -48.71 2 3 1 23 266.384 6 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(3-bromophenyl)methyl]-3-(4-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) 2.47 7.46 -93.9 3 3 2 24 328.298 6 ↓
Mid Mid (pH 6-8) 2.47 7.33 -114.04 3 3 2 24 328.298 6 ↓
Mid Mid (pH 6-8) 2.47 5 -46.25 2 3 1 23 327.29 6 ↓

Analogs

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

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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) 1.75 6.17 -93.46 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.75 6.04 -113.61 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.75 3.7 -46.04 2 4 1 32 278.42 7 ↓

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-3-(4-methylpiperazin-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) 1.94 6.99 -93.12 3 3 2 24 285.382 6 ↓
Mid Mid (pH 6-8) 1.94 6.86 -112.55 3 3 2 24 285.382 6 ↓
Mid Mid (pH 6-8) 1.94 4.52 -45.47 2 3 1 23 284.374 6 ↓

Analogs

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

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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 6.18 -91.54 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.72 6.05 -111.28 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.72 3.71 -44.21 2 4 1 32 278.42 7 ↓

Analogs

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Popular Name: N-[(2-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(2-ethoxyphenyl)methyl]-3-(4-…

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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) 2.07 7.21 -85.47 3 4 2 34 293.455 8 ↓
Mid Mid (pH 6-8) 2.07 7.08 -105.04 3 4 2 34 293.455 8 ↓
Mid Mid (pH 6-8) 2.07 4.74 -38.27 2 4 1 32 292.447 8 ↓

Analogs

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Popular Name: N-[(4-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-ethoxyphenyl)methyl]-3-(4-…

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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) 2.12 7.1 -93.57 3 4 2 34 293.455 8 ↓
Mid Mid (pH 6-8) 2.12 6.97 -113.75 3 4 2 34 293.455 8 ↓
Mid Mid (pH 6-8) 2.12 4.63 -45.97 2 4 1 32 292.447 8 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(3-fluorophenyl)methyl]-3-(4-…

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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) 1.83 6.92 -94.91 3 3 2 24 267.392 6 ↓
Mid Mid (pH 6-8) 1.83 6.79 -115.02 3 3 2 24 267.392 6 ↓
Mid Mid (pH 6-8) 1.83 4.45 -47.19 2 3 1 23 266.384 6 ↓

Analogs

43457208
43457208

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Popular Name: N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(2-methoxyphenyl)methyl]-3-(4…

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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 6.29 -85.54 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.70 6.16 -104.88 3 4 2 34 279.428 7 ↓
Mid Mid (pH 6-8) 1.70 3.83 -38.62 2 4 1 32 278.42 7 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-(o-tolylmethyl)propan-1-amine 3-(4-methylpiperazin-1-yl)-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) 2.09 7.52 -90.69 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.09 7.39 -111.21 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.09 5.05 -42.66 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-(p-tolylmethyl)propan-1-amine 3-(4-methylpiperazin-1-yl)-N-(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) 2.14 7.53 -90.2 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.14 7.4 -110.13 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.14 5.06 -42.81 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-(m-tolylmethyl)propan-1-amine 3-(4-methylpiperazin-1-yl)-N-(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) 2.11 7.52 -90.43 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.11 7.39 -110.55 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.11 5.05 -42.93 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: N-[(4-ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-ethylphenyl)methyl]-3-(4-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) 2.60 8.31 -90.28 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 2.60 8.18 -110.21 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 2.60 5.84 -42.87 2 3 1 23 276.448 7 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-[(2,4,6-trimethylphenyl)methyl]propan-1-amine 3-(4-methylpiperazin-1-yl)-N-[(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) 2.89 8.62 -91.46 3 3 2 24 291.483 6 ↓
Mid Mid (pH 6-8) 2.89 8.49 -112.64 3 3 2 24 291.483 6 ↓
Mid Mid (pH 6-8) 2.89 6.16 -43.02 2 3 1 23 290.475 6 ↓

Analogs

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Popular Name: N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperazin-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) 1.92 6.91 -83.98 3 3 2 24 285.382 6 ↓
Hi High (pH 8-9.5) 1.92 3.04 -4.31 1 3 0 19 283.366 6 ↓
Mid Mid (pH 6-8) 1.92 6.78 -102.75 3 3 2 24 285.382 6 ↓

Analogs

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Popular Name: N-[(3,4-difluorophenyl)methyl]-3-(4-methylpiperazin-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) 1.94 6.97 -101.59 3 3 2 24 285.382 6 ↓
Mid Mid (pH 6-8) 1.94 6.84 -123 3 3 2 24 285.382 6 ↓
Mid Mid (pH 6-8) 1.94 4.5 -53.78 2 3 1 23 284.374 6 ↓

Analogs

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Popular Name: 2-methoxy-5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol 2-methoxy-5-[[3-(4-methylpiperaz…

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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) 1.03 3.97 -100.29 4 5 2 54 295.427 7 ↓
Hi High (pH 8-9.5) 1.03 2.45 -63.73 2 5 0 55 293.411 7 ↓
Mid Mid (pH 6-8) 1.03 3.84 -120.61 4 5 2 54 295.427 7 ↓

Analogs

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Popular Name: 4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]benzene-1,2-diol 4-[[3-(4-methylpiperazin-1-yl)pr…

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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) 0.72 2.01 -99.05 5 5 2 65 281.4 6 ↓
Hi High (pH 8-9.5) 0.72 0.34 -75.53 3 5 0 66 279.384 6 ↓
Hi High (pH 8-9.5) 0.72 0.49 -56.66 3 5 0 66 279.384 6 ↓

Analogs

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Popular Name: N-[(4-isopropylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(4-isopropylphenyl)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) 3.20 8.81 -90.26 3 3 2 24 291.483 7 ↓
Mid Mid (pH 6-8) 3.20 8.68 -110.29 3 3 2 24 291.483 7 ↓
Mid Mid (pH 6-8) 3.20 6.34 -42.81 2 3 1 23 290.475 7 ↓

Analogs

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Popular Name: 3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]benzonitrile 3-[[3-(4-methylpiperazin-1-yl)pr…

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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 7.23 -101.36 3 4 2 48 274.412 6 ↓
Mid Mid (pH 6-8) 1.42 7.1 -121.94 3 4 2 48 274.412 6 ↓
Mid Mid (pH 6-8) 1.42 4.76 -53.19 2 4 1 47 273.404 6 ↓

Analogs

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Popular Name: 2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol 2-[[3-(4-methylpiperazin-1-yl)pr…

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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) 1.63 4.1 -87.09 4 4 2 45 265.401 6 ↓
Hi High (pH 8-9.5) 1.63 2.41 -34.88 2 4 0 46 263.385 6 ↓
Mid Mid (pH 6-8) 1.63 3.97 -105.95 4 4 2 45 265.401 6 ↓

Analogs

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Popular Name: 4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]benzene-1,3-diol 4-[[3-(4-methylpiperazin-1-yl)pr…

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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) 1.13 1.21 -91.49 5 5 2 65 281.4 6 ↓
Hi High (pH 8-9.5) 1.13 -0.47 -36.47 3 5 0 66 279.384 6 ↓
Mid Mid (pH 6-8) 1.13 1.08 -110.2 5 5 2 65 281.4 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-bromophenyl)ethyl]-3-(4-methylpiperazin-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) 3.06 8.25 -95.28 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.06 8.12 -116.3 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.06 5.78 -46.4 2 3 1 23 341.317 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-methylpiperazin-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) 3.06 8.24 -94.67 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.06 8.11 -116.34 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.06 5.77 -46.25 2 3 1 23 341.317 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-[(1R)-1-phenylethyl]propan-1-amine 3-(4-methylpiperazin-1-yl)-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) 2.25 7.62 -90.12 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.25 7.49 -110.42 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.25 5.15 -41.73 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]propan-1-amine 3-(4-methylpiperazin-1-yl)-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) 2.25 7.62 -89.5 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.25 7.49 -110.46 3 3 2 24 263.429 6 ↓
Mid Mid (pH 6-8) 2.25 5.15 -41.58 2 3 1 23 262.421 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-bromophenyl)ethyl]-3-(4-methylpiperazin-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) 3.03 8.24 -94.91 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.03 8.12 -115.73 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.03 5.77 -45.94 2 3 1 23 341.317 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-bromophenyl)ethyl]-3-(4-methylpiperazin-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) 3.03 8.25 -91.11 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.03 8.12 -112.1 3 3 2 24 342.325 6 ↓
Mid Mid (pH 6-8) 3.03 5.78 -43.32 2 3 1 23 341.317 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-[(1R)-1-(p-tolyl)ethyl]propan-1-amine 3-(4-methylpiperazin-1-yl)-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) 2.70 8.3 -90.25 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.70 8.17 -110.49 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.70 5.83 -41.78 2 3 1 23 276.448 6 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-N-[(1S)-1-(p-tolyl)ethyl]propan-1-amine 3-(4-methylpiperazin-1-yl)-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) 2.70 8.3 -89.65 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.70 8.17 -110.58 3 3 2 24 277.456 6 ↓
Mid Mid (pH 6-8) 2.70 5.83 -41.65 2 3 1 23 276.448 6 ↓

Analogs

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Popular Name: (1R)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-phenyl-propan-1-amine (1R)-N-[3-(4-methylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 8.2 -91.36 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 1.85 8.07 -112.27 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 1.85 5.74 -42.41 2 3 1 23 276.448 7 ↓

Analogs

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Popular Name: (1S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-phenyl-propan-1-amine (1S)-N-[3-(4-methylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 8.33 -87.59 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 1.85 8.2 -108.11 3 3 2 24 277.456 7 ↓
Mid Mid (pH 6-8) 1.85 5.86 -39.98 2 3 1 23 276.448 7 ↓

Analogs

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Popular Name: 4-[(1R)-1-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]phenol 4-[(1R)-1-[3-(4-methylpiperazin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 4.76 -93.09 4 4 2 45 279.428 6 ↓
Hi High (pH 8-9.5) 1.77 3.07 -66.55 2 4 0 46 277.412 6 ↓
Mid Mid (pH 6-8) 1.77 4.63 -113.22 4 4 2 45 279.428 6 ↓

Analogs

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Popular Name: 4-[(1S)-1-[3-(4-methylpiperazin-1-yl)propylamino]ethyl]phenol 4-[(1S)-1-[3-(4-methylpiperazin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 4.75 -92.57 4 4 2 45 279.428 6 ↓
Hi High (pH 8-9.5) 1.77 3.07 -66.31 2 4 0 46 277.412 6 ↓
Mid Mid (pH 6-8) 1.77 4.62 -113.33 4 4 2 45 279.428 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1R)-1-(4-chlorophenyl)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) 2.93 8.15 -95.05 3 3 2 24 297.874 6 ↓
Mid Mid (pH 6-8) 2.93 8.02 -115.99 3 3 2 24 297.874 6 ↓
Mid Mid (pH 6-8) 2.93 5.68 -46.25 2 3 1 23 296.866 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1S)-1-(4-chlorophenyl)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) 2.93 8.14 -94.44 3 3 2 24 297.874 6 ↓
Mid Mid (pH 6-8) 2.93 8.01 -116.1 3 3 2 24 297.874 6 ↓
Mid Mid (pH 6-8) 2.93 5.67 -46.05 2 3 1 23 296.866 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1R)-1-(2-chlorophenyl)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) 2.88 8.1 -91.79 3 3 2 24 297.874 6 ↓
Hi High (pH 8-9.5) 2.88 4.47 -3.5 1 3 0 19 295.858 6 ↓
Mid Mid (pH 6-8) 2.88 7.97 -112.35 3 3 2 24 297.874 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-chlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1S)-1-(2-chlorophenyl)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) 2.88 8.09 -91.5 3 3 2 24 297.874 6 ↓
Hi High (pH 8-9.5) 2.88 4.34 -3.12 1 3 0 19 295.858 6 ↓
Mid Mid (pH 6-8) 2.88 7.96 -112.88 3 3 2 24 297.874 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1R)-1-(2-methoxyphenyl)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) 2.26 7.08 -89.99 3 4 2 34 293.455 7 ↓
Mid Mid (pH 6-8) 2.26 6.95 -110.32 3 4 2 34 293.455 7 ↓
Mid Mid (pH 6-8) 2.26 4.62 -41.24 2 4 1 32 292.447 7 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine N-[(1S)-1-(2-methoxyphenyl)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) 2.26 7.09 -89.7 3 4 2 34 293.455 7 ↓
Mid Mid (pH 6-8) 2.26 6.96 -110.8 3 4 2 34 293.455 7 ↓
Mid Mid (pH 6-8) 2.26 4.62 -41.29 2 4 1 32 292.447 7 ↓

Parameters Provided:

ring.id = 19428
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 = 19428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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