UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methoxy-5-methyl-N-(3-piperazin-1-ylpropyl)benzamide 2-methoxy-5-methyl-N-(3-piperazi…

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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) 1.71 4.14 -48.31 3 5 1 58 292.403 6 ↓
Hi High (pH 8-9.5) 1.71 2.79 -11.74 2 5 0 54 291.395 6 ↓

Analogs

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Popular Name: 2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-4-nitro-benzamide 2-chloro-N-[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) 1.89 6.4 -48.98 2 7 1 83 341.819 6 ↓
Hi High (pH 8-9.5) 1.89 3.93 -13.48 1 7 0 81 340.811 6 ↓
Mid Mid (pH 6-8) 1.89 6.26 -54.94 2 7 1 83 341.819 6 ↓

Analogs

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Popular Name: 2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitro-benzamide 2-methyl-N-[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) 1.63 6.13 -51.75 2 7 1 83 321.401 6 ↓
Hi High (pH 8-9.5) 1.63 3.66 -16.08 1 7 0 81 320.393 6 ↓
Mid Mid (pH 6-8) 1.63 5.99 -57.54 2 7 1 83 321.401 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.46 -13.69 1 7 0 65 390.528 8 ↓
Mid Mid (pH 6-8) 2.46 8.65 -54.26 2 7 1 66 391.536 8 ↓

Analogs

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Popular Name: 4-(dimethylamino)-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-fluoro-benzamide 4-(dimethylamino)-N-[3-(4-ethylp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 6.71 -43.38 2 5 1 40 337.463 7 ↓
Hi High (pH 8-9.5) 1.89 4.44 -10.43 1 5 0 39 336.455 7 ↓
Hi High (pH 8-9.5) 1.89 6.71 -48.19 2 5 1 40 337.463 7 ↓

Analogs

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Popular Name: 4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitro-benzamide 4-chloro-N-[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) 1.89 6.25 -53.26 2 7 1 83 341.819 6 ↓
Hi High (pH 8-9.5) 1.89 3.78 -17.24 1 7 0 81 340.811 6 ↓
Mid Mid (pH 6-8) 1.89 6.11 -59.36 2 7 1 83 341.819 6 ↓

Analogs

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Popular Name: 5-fluoro-2-methyl-N-(3-piperazin-1-ylpropyl)benzamide 5-fluoro-2-methyl-N-(3-piperazin…

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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) 1.27 3.64 -43.16 3 4 1 49 280.367 5 ↓
Hi High (pH 8-9.5) 1.27 2.29 -6.72 2 4 0 44 279.359 5 ↓

Analogs

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Popular Name: 2-amino-4-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 2-amino-4-fluoro-N-[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) 0.90 3.38 -40.3 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.90 1.01 -7.08 3 5 0 62 294.374 5 ↓
Hi High (pH 8-9.5) 0.90 3.27 -43.96 4 5 1 63 295.382 5 ↓

Analogs

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Popular Name: 2-amino-4-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 2-amino-4-chloro-N-[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) 1.41 3.83 -39.78 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.41 1.46 -6.7 3 5 0 62 310.829 5 ↓
Hi High (pH 8-9.5) 1.41 3.72 -43.29 4 5 1 63 311.837 5 ↓

Analogs

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Popular Name: 3,4,5-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide 3,4,5-trifluoro-N-(3-piperazin-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) 1.07 3.09 -46.57 3 4 1 49 302.32 5 ↓
Hi High (pH 8-9.5) 1.07 1.73 -8.26 2 4 0 44 301.312 5 ↓

Analogs

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Popular Name: 4-amino-3-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 4-amino-3-fluoro-N-[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) 0.90 3.08 -44.7 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.90 0.71 -11.43 3 5 0 62 294.374 5 ↓
Hi High (pH 8-9.5) 0.90 2.97 -47.67 4 5 1 63 295.382 5 ↓

Analogs

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Popular Name: 2-(difluoromethoxy)-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 2-(difluoromethoxy)-N-[(2S)-2-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) 2.91 7.01 -44.95 2 5 1 46 342.41 7 ↓
Hi High (pH 8-9.5) 2.91 6.63 -46.63 2 5 1 46 342.41 7 ↓
Hi High (pH 8-9.5) 2.91 4.64 -11.74 1 5 0 45 341.402 7 ↓

Analogs

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Popular Name: 2-(difluoromethoxy)-N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 2-(difluoromethoxy)-N-[(2R)-2-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) 2.91 7 -45.24 2 5 1 46 342.41 7 ↓
Hi High (pH 8-9.5) 2.91 6.62 -46.63 2 5 1 46 342.41 7 ↓
Hi High (pH 8-9.5) 2.91 4.64 -11.83 1 5 0 45 341.402 7 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide N-[(2S)-2-methyl-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) 2.67 7.19 -44.23 2 4 1 37 344.401 6 ↓
Hi High (pH 8-9.5) 2.67 6.8 -46.7 2 4 1 37 344.401 6 ↓
Hi High (pH 8-9.5) 2.67 4.82 -10.33 1 4 0 36 343.393 6 ↓

Analogs

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Popular Name: N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(trifluoromethyl)benzamide N-[(2R)-2-methyl-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) 2.67 7.18 -44.56 2 4 1 37 344.401 6 ↓
Hi High (pH 8-9.5) 2.67 4.81 -10.43 1 4 0 36 343.393 6 ↓
Hi High (pH 8-9.5) 2.67 6.8 -46.7 2 4 1 37 344.401 6 ↓

Analogs

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Popular Name: 2-(allylamino)-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]benzamide 2-(allylamino)-N-[(3S)-3-(4-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) 2.11 6.44 -38.1 3 5 1 49 331.484 8 ↓
Hi High (pH 8-9.5) 2.11 4.07 -8.26 2 5 0 48 330.476 8 ↓

Analogs

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Popular Name: 2-(allylamino)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide 2-(allylamino)-N-[(3R)-3-(4-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) 2.11 6.31 -38.31 3 5 1 49 331.484 8 ↓
Hi High (pH 8-9.5) 2.11 3.95 -8.26 2 5 0 48 330.476 8 ↓

Analogs

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Popular Name: N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]-3-methoxy-4-methyl-benzamide N-[(2S)-3-(4-ethylpiperazin-1-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) 2.61 6.97 -41.64 2 5 1 46 334.484 7 ↓
Hi High (pH 8-9.5) 2.61 4.71 -9.13 1 5 0 45 333.476 7 ↓
Hi High (pH 8-9.5) 2.61 6.61 -44.74 2 5 1 46 334.484 7 ↓

Analogs

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Popular Name: N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]-3-methoxy-4-methyl-benzamide N-[(2R)-3-(4-ethylpiperazin-1-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) 2.61 6.9 -41.63 2 5 1 46 334.484 7 ↓
Hi High (pH 8-9.5) 2.61 4.63 -9.13 1 5 0 45 333.476 7 ↓
Hi High (pH 8-9.5) 2.61 6.62 -44.8 2 5 1 46 334.484 7 ↓

Analogs

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Popular Name: 3,5-dimethoxy-4-methyl-N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 3,5-dimethoxy-4-methyl-N-[(2R)-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) 2.22 5.59 -43.55 2 6 1 55 350.483 7 ↓
Hi High (pH 8-9.5) 2.22 5.21 -45.85 2 6 1 55 350.483 7 ↓
Hi High (pH 8-9.5) 2.22 3.22 -9.35 1 6 0 54 349.475 7 ↓

Analogs

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Popular Name: 3,5-dimethoxy-4-methyl-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 3,5-dimethoxy-4-methyl-N-[(2S)-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) 2.22 5.6 -43.29 2 6 1 55 350.483 7 ↓
Hi High (pH 8-9.5) 2.22 5.22 -45.87 2 6 1 55 350.483 7 ↓
Hi High (pH 8-9.5) 2.22 3.23 -9.22 1 6 0 54 349.475 7 ↓

Analogs

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Popular Name: 4-isopropylsulfanyl-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 4-isopropylsulfanyl-N-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) 2.27 9.25 -38.61 1 4 1 28 350.552 7 ↓
Hi High (pH 8-9.5) 2.27 9.13 -40.41 1 4 1 28 350.552 7 ↓
Hi High (pH 8-9.5) 2.27 6.87 -10 0 4 0 27 349.544 7 ↓

Analogs

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Popular Name: 4-ethoxy-N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]benzamide 4-ethoxy-N-[(2S)-3-(4-ethylpiper…

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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 6.82 -43.41 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.61 7.19 -40.32 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.61 4.9 -8.26 1 5 0 45 333.476 8 ↓

Analogs

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Popular Name: 4-ethoxy-N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]benzamide 4-ethoxy-N-[(2R)-3-(4-ethylpiper…

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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 6.81 -43.38 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.61 7.1 -40.36 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.61 4.84 -8.22 1 5 0 45 333.476 8 ↓

Analogs

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Popular Name: N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]-3,4-dimethyl-benzamide N-[(2S)-3-(4-ethylpiperazin-1-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) 3.00 8.14 -40.34 2 4 1 37 318.485 6 ↓
Hi High (pH 8-9.5) 3.00 7.78 -42.98 2 4 1 37 318.485 6 ↓
Hi High (pH 8-9.5) 3.00 5.88 -8.35 1 4 0 36 317.477 6 ↓

Analogs

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Popular Name: N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]-3,4-dimethyl-benzamide N-[(2R)-3-(4-ethylpiperazin-1-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) 3.00 8.07 -40.28 2 4 1 37 318.485 6 ↓
Hi High (pH 8-9.5) 3.00 7.79 -42.98 2 4 1 37 318.485 6 ↓
Hi High (pH 8-9.5) 3.00 5.79 -8.34 1 4 0 36 317.477 6 ↓

Analogs

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Popular Name: 2-ethoxy-N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]benzamide 2-ethoxy-N-[(2S)-3-(4-ethylpiper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 8.42 -42.79 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 3.11 8.05 -44.78 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 3.11 6.14 -11.23 1 5 0 45 333.476 8 ↓

Analogs

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Popular Name: 2-ethoxy-N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]benzamide 2-ethoxy-N-[(2R)-3-(4-ethylpiper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.11 8.35 -42.71 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 3.11 8.06 -44.78 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 3.11 6.07 -11.24 1 5 0 45 333.476 8 ↓

Analogs

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Popular Name: 3-methoxy-4-methyl-N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 3-methoxy-4-methyl-N-[(2R)-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) 2.23 6.19 -43.01 2 5 1 46 320.457 6 ↓
Hi High (pH 8-9.5) 2.23 5.82 -44.63 2 5 1 46 320.457 6 ↓
Hi High (pH 8-9.5) 2.23 3.83 -9.44 1 5 0 45 319.449 6 ↓

Analogs

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Popular Name: 3-methoxy-4-methyl-N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]benzamide 3-methoxy-4-methyl-N-[(2S)-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) 2.23 6.22 -42.81 2 5 1 46 320.457 6 ↓
Hi High (pH 8-9.5) 2.23 5.82 -44.63 2 5 1 46 320.457 6 ↓
Hi High (pH 8-9.5) 2.23 3.84 -9.32 1 5 0 45 319.449 6 ↓

Analogs

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Popular Name: N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propoxy-benzamide N-[(2R)-2-methyl-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) 2.71 7.19 -44.07 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.71 6.81 -45.52 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.71 4.83 -10.69 1 5 0 45 333.476 8 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propoxy-benzamide N-[(2S)-2-methyl-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) 2.71 7.21 -43.84 2 5 1 46 334.484 8 ↓
Hi High (pH 8-9.5) 2.71 4.83 -10.56 1 5 0 45 333.476 8 ↓
Hi High (pH 8-9.5) 2.71 6.81 -45.44 2 5 1 46 334.484 8 ↓

Analogs

37037707
37037707
35307442
35307442

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Popular Name: 3-(dimethylamino)-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide 3-(dimethylamino)-N-[3-(4-ethylp…

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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) 1.78 6.18 -41.29 2 5 1 40 319.473 7 ↓
Hi High (pH 8-9.5) 1.78 3.9 -9.69 1 5 0 39 318.465 7 ↓
Mid Mid (pH 6-8) 1.78 6.2 -44.88 2 5 1 40 319.473 7 ↓

Analogs

37038294
37038294
26356410
26356410
35307439
35307439

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Popular Name: 4-(dimethylamino)-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide 4-(dimethylamino)-N-[3-(4-ethylp…

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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) 1.80 6.2 -41.2 2 5 1 40 319.473 7 ↓
Hi High (pH 8-9.5) 1.80 3.93 -9.61 1 5 0 39 318.465 7 ↓
Mid Mid (pH 6-8) 1.80 6.2 -44.68 2 5 1 40 319.473 7 ↓

Analogs

19681015
19681015

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Popular Name: 2-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-6-fluoro-benzamide 2-chloro-N-[3-(4-ethylpiperazin-…

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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 6.13 -40.24 2 4 1 37 328.839 6 ↓
Hi High (pH 8-9.5) 2.44 3.85 -10.06 1 4 0 36 327.831 6 ↓
Mid Mid (pH 6-8) 2.44 6.13 -42.86 2 4 1 37 328.839 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-amino-2-oxo-ethoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 2-(2-amino-2-oxo-ethoxy)-N-[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) 0.61 3.5 -54.35 4 7 1 89 335.428 8 ↓
Hi High (pH 8-9.5) 0.61 3.39 -54.98 4 7 1 89 335.428 8 ↓
Hi High (pH 8-9.5) 0.61 1.12 -23.26 3 7 0 88 334.42 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide 2-(methylamino)-N-[3-(4-methylpi…

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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 4.28 -40.15 3 5 1 49 291.419 6 ↓
Hi High (pH 8-9.5) 1.13 1.9 -7.72 2 5 0 48 290.411 6 ↓
Mid Mid (pH 6-8) 1.13 4.16 -42.65 3 5 1 49 291.419 6 ↓

Parameters Provided:

ring.id = 37553
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 = 37553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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