| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 24 | Yes |
Popular Name: N-ethyl-N-[[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]methyl]ethanamine N-ethyl-N-[[4-[4-(4-methylpipera…
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| 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) | 3.01 | 10.18 | -78.15 | 2 | 4 | 2 | 21 | 335.536 | 10 | ↓ |
| Hi High (pH 8-9.5) | 3.01 | 7.93 | -35.33 | 1 | 4 | 1 | 20 | 334.528 | 10 | ↓ |
| Mid Mid (pH 6-8) | 3.01 | 10.31 | -74.84 | 2 | 4 | 2 | 21 | 335.536 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 5580 | 0.31 | Binding ≤ 10μM |
| CHLE-3-E | Butyrylcholinesterase (cluster #3 Of 7), Eukaryotic | Eukaryotes | 9730 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_ELEEL | O42275 | Acetylcholinesterase, Eleel | 5580 | 0.31 | Binding ≤ 10μM |
| CHLE_HORSE | P81908 | Cholinesterase, Horse | 9730 | 0.29 | Binding ≤ 10μM |
