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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1S)-3-[cycloheptyl(methyl)amino]-1-phenyl-propan-1-ol (1S)-3-[cycloheptyl(methyl)amino…

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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 8.18 -37.11 2 2 1 25 262.417 5 ↓

Analogs

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Popular Name: (1R)-3-[cycloheptyl(methyl)amino]-1-phenyl-propan-1-ol (1R)-3-[cycloheptyl(methyl)amino…

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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 8.3 -36.97 2 2 1 25 262.417 5 ↓

Analogs

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Popular Name: (1S)-N'-cycloheptyl-N,N'-dimethyl-1-phenyl-propane-1,3-diamine (1S)-N'-cycloheptyl-N,N'-dimethy…

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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) 3.49 9.32 -37.38 2 2 1 16 275.46 6 ↓
Lo Low (pH 4.5-6) 3.49 10.33 -115.26 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: (1R)-N'-cycloheptyl-N,N'-dimethyl-1-phenyl-propane-1,3-diamine (1R)-N'-cycloheptyl-N,N'-dimethy…

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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) 3.49 9.43 -33.8 2 2 1 16 275.46 6 ↓
Lo Low (pH 4.5-6) 3.49 10.53 -115.16 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N'-cycloheptyl-N'-methyl-propane-1,3-diamine (1S)-1-(4-bromophenyl)-N'-cycloh…

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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) 2.95 8.96 -36.79 3 2 1 30 340.329 5 ↓
Lo Low (pH 4.5-6) 2.95 9.26 -128.82 4 2 2 32 341.337 5 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N'-cycloheptyl-N'-methyl-propane-1,3-diamine (1R)-1-(4-bromophenyl)-N'-cycloh…

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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) 2.95 9.08 -39.92 3 2 1 30 340.329 5 ↓
Lo Low (pH 4.5-6) 2.95 9.42 -128.77 4 2 2 32 341.337 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N'-cycloheptyl-N'-methyl-propane-1,3-diamine (1S)-1-(3-bromophenyl)-N'-cycloh…

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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) 2.92 8.95 -35.95 3 2 1 30 340.329 5 ↓
Lo Low (pH 4.5-6) 2.92 9.25 -127.29 4 2 2 32 341.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N'-cycloheptyl-N'-methyl-propane-1,3-diamine (1R)-1-(3-bromophenyl)-N'-cycloh…

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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) 2.92 9.07 -39.12 3 2 1 30 340.329 5 ↓
Lo Low (pH 4.5-6) 2.92 9.41 -127.29 4 2 2 32 341.337 5 ↓

Analogs

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Popular Name: (1R)-N'-cycloheptyl-N'-methyl-1-(p-tolyl)propane-1,3-diamine (1R)-N'-cycloheptyl-N'-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) 2.59 9.14 -37.2 3 2 1 30 275.46 5 ↓
Lo Low (pH 4.5-6) 2.59 9.49 -121.51 4 2 2 32 276.468 5 ↓

Analogs

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Popular Name: (1S)-N'-cycloheptyl-N'-methyl-1-(p-tolyl)propane-1,3-diamine (1S)-N'-cycloheptyl-N'-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) 2.59 9.01 -33.96 3 2 1 30 275.46 5 ↓
Lo Low (pH 4.5-6) 2.59 9.32 -121.63 4 2 2 32 276.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N'-cycloheptyl-N',2-dimethyl-1-phenyl-propane-1,3-diamine (1S,2S)-N'-cycloheptyl-N',2-dime…

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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 8.85 -33.12 3 2 1 30 275.46 5 ↓
Lo Low (pH 4.5-6) 2.61 9.13 -120.85 4 2 2 32 276.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N'-cycloheptyl-N',2-dimethyl-1-phenyl-propane-1,3-diamine (1S,2R)-N'-cycloheptyl-N',2-dime…

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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 8.87 -32.88 3 2 1 30 275.46 5 ↓
Lo Low (pH 4.5-6) 2.61 9.14 -118.76 4 2 2 32 276.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N'-cycloheptyl-N,N',2-trimethyl-1-phenyl-propane-1,3-diamine (1S,2S)-N'-cycloheptyl-N,N',2-tr…

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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) 4.87 9.84 -33.32 2 2 1 16 289.487 6 ↓
Lo Low (pH 4.5-6) 4.87 10.7 -108.32 3 2 2 21 290.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N'-cycloheptyl-N,N',2-trimethyl-1-phenyl-propane-1,3-diamine (1S,2R)-N'-cycloheptyl-N,N',2-tr…

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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) 4.87 9.63 -34.02 2 2 1 16 289.487 6 ↓
Lo Low (pH 4.5-6) 4.87 10.82 -109.31 3 2 2 21 290.495 6 ↓

Analogs

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Popular Name: (1S,2R)-2-(3-phenylpropylamino)cycloheptanecarbonitrile (1S,2R)-2-(3-phenylpropylamino)c…

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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) 4.48 9.79 -46.23 2 2 1 40 257.401 5 ↓
Hi High (pH 8-9.5) 4.48 8.87 -7.25 1 2 0 36 256.393 5 ↓

Analogs

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Popular Name: (1S,2S)-2-(3-phenylpropylamino)cycloheptanecarbonitrile (1S,2S)-2-(3-phenylpropylamino)c…

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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) 4.48 10.03 -42.68 2 2 1 40 257.401 5 ↓
Hi High (pH 8-9.5) 4.48 9.24 -6.79 1 2 0 36 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(3-phenylpropylamino)cycloheptanecarbonitrile (1R,2R)-2-(3-phenylpropylamino)c…

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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) 4.48 10.03 -42.67 2 2 1 40 257.401 5 ↓
Hi High (pH 8-9.5) 4.48 8.74 -5.47 1 2 0 36 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(3-phenylpropylamino)cycloheptanecarbonitrile (1R,2S)-2-(3-phenylpropylamino)c…

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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) 4.48 9.79 -46.24 2 2 1 40 257.401 5 ↓
Hi High (pH 8-9.5) 4.48 8.92 -6.37 1 2 0 36 256.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-methyl-3-phen…

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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) 4.81 10.35 -42.04 2 2 1 40 271.428 5 ↓
Hi High (pH 8-9.5) 4.81 9.55 -7.04 1 2 0 36 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-methyl-3-phenyl-propyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-methyl-3-phen…

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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) 4.81 10.46 -42.95 2 2 1 40 271.428 5 ↓
Hi High (pH 8-9.5) 4.81 9.73 -6.63 1 2 0 36 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-methyl-3-phenyl-propyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1S)-1-methyl-3-phen…

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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) 4.81 10.57 -40.78 2 2 1 40 271.428 5 ↓
Hi High (pH 8-9.5) 4.81 9.92 -6.58 1 2 0 36 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-methyl-3-phenyl-propyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1R)-1-methyl-3-phen…

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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) 4.81 9.71 -41.62 2 2 1 40 271.428 5 ↓
Hi High (pH 8-9.5) 4.81 9.98 -5.98 1 2 0 36 270.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cycloheptyl-N',2,2-trimethyl-1-phenyl-propane-1,3-diamine (1R)-N'-cycloheptyl-N',2,2-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 9.05 -32.71 3 2 1 30 289.487 5 ↓
Lo Low (pH 4.5-6) 3.03 9.34 -118.32 4 2 2 32 290.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cycloheptyl-N',2,2-trimethyl-1-phenyl-propane-1,3-diamine (1S)-N'-cycloheptyl-N',2,2-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 9.23 -36.27 3 2 1 30 289.487 5 ↓
Lo Low (pH 4.5-6) 3.03 9.58 -118.9 4 2 2 32 290.495 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-[cycloheptyl(methyl)amino]-2,2-dimethyl-1-phenyl-propan-1-ol (1R)-3-[cycloheptyl(methyl)amino…

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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) 4.72 9.02 -35.31 2 2 1 25 290.471 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-[cycloheptyl(methyl)amino]-2,2-dimethyl-1-phenyl-propan-1-ol (1S)-3-[cycloheptyl(methyl)amino…

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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) 4.72 9.2 -35.28 2 2 1 25 290.471 5 ↓

Analogs

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Popular Name: N-[(1S)-1,3-dimethyl-3-phenyl-butyl]cycloheptanamine N-[(1S)-1,3-dimethyl-3-phenyl-bu…

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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) 5.89 10.4 -39.26 2 1 1 17 274.472 5 ↓

Analogs

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Popular Name: N-[(1R)-1,3-dimethyl-3-phenyl-butyl]cycloheptanamine N-[(1R)-1,3-dimethyl-3-phenyl-bu…

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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) 5.89 10.97 -36.91 2 1 1 17 274.472 5 ↓

Analogs

37860310
37860310

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-N-(3-phenylpropyl)propane-1,3-diamine N-cycloheptyl-N-(3-phenylpropyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 9.87 -111.93 4 2 2 32 290.495 8 ↓
Hi High (pH 8-9.5) 4.15 9.67 -36.37 3 2 1 30 289.487 8 ↓
Hi High (pH 8-9.5) 4.15 7.92 -42.97 3 2 1 31 289.487 8 ↓

Analogs

16973098
16973098
1745018
1745018
4241022
4241022

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Popular Name: (2R)-2-(cycloheptylamino)-2-methyl-4-phenyl-butanoic (2R)-2-(cycloheptylamino)-2-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) 2.53 10.2 -29.76 2 3 0 57 289.419 6 ↓

Analogs

16973098
16973098
1745018
1745018
4241022
4241022

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cycloheptylamino)-2-methyl-4-phenyl-butanoic (2S)-2-(cycloheptylamino)-2-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) 2.53 10.23 -30.15 2 3 0 57 289.419 6 ↓

Analogs

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Popular Name: (1S,2R)-2-(3-phenylpropylamino)cycloheptanol (1S,2R)-2-(3-phenylpropylamino)c…

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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) 3.68 6.63 -37.23 3 2 1 37 248.39 5 ↓

Analogs

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Popular Name: (1S,2S)-2-(3-phenylpropylamino)cycloheptanol (1S,2S)-2-(3-phenylpropylamino)c…

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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) 3.68 6.75 -35.72 3 2 1 37 248.39 5 ↓

Analogs

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Popular Name: (1R,2R)-2-(3-phenylpropylamino)cycloheptanol (1R,2R)-2-(3-phenylpropylamino)c…

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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) 3.68 6.75 -35.75 3 2 1 37 248.39 5 ↓

Analogs

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Popular Name: (1R,2S)-2-(3-phenylpropylamino)cycloheptanol (1R,2S)-2-(3-phenylpropylamino)c…

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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) 3.68 6.63 -37.21 3 2 1 37 248.39 5 ↓

Analogs

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Popular Name: 4-[(3R)-3-(cycloheptylamino)-4-hydroxy-3-methyl-butyl]phenol 4-[(3R)-3-(cycloheptylamino)-4-h…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 4.19 -37.8 4 3 1 57 292.443 6 ↓

Analogs

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Popular Name: 4-[(3S)-3-(cycloheptylamino)-4-hydroxy-3-methyl-butyl]phenol 4-[(3S)-3-(cycloheptylamino)-4-h…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 4.2 -38.16 4 3 1 57 292.443 6 ↓

Analogs

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Popular Name: (2R)-2-(cycloheptylamino)-2-methyl-4-phenyl-butan-1-ol (2R)-2-(cycloheptylamino)-2-meth…

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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) 4.63 7.04 -34.46 3 2 1 37 276.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cycloheptylamino)-2-methyl-4-phenyl-butan-1-ol (2S)-2-(cycloheptylamino)-2-meth…

Find On: PubMed — Wikipedia — Google

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) 4.63 7.06 -34.85 3 2 1 37 276.444 6 ↓

Parameters Provided:

ring.id = 7358
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 = 7358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7358&filter.purchasability=annotated

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