| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 15th, 2009 | 14 | Yes |
Popular Name: 3-[(2S)-1-(3-aminopropyl)piperazin-2-yl]propan-1-amine 3-[(2S)-1-(3-aminopropyl)piperaz…
| 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) | -1.95 | -1.19 | -178.2 | 8 | 4 | 3 | 72 | 203.354 | 6 | ↓ |
| Hi High (pH 8-9.5) | -1.95 | -2.07 | -168.44 | 8 | 4 | 3 | 75 | 203.354 | 6 | ↓ |
| Mid Mid (pH 6-8) | -1.95 | -3.46 | -97.83 | 7 | 4 | 2 | 71 | 202.346 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 7000 | 0.52 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 7000 | 0.52 | Functional ≤ 10μM |
