Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| February 8th, 2011 |
23 |
Yes
|
Popular Name:
N-[[(2S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]methyl]-7-chloro-quinolin-4-amine
N-[[(2S,9aR)-2,3,4,6,7,8,9,9a-oc…
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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)
|
4.38 |
10.19 |
-85.45 |
3 |
3 |
2 |
31 |
331.891 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
4.38 |
9.77 |
-42.17 |
2 |
3 |
1 |
29 |
330.883 |
3 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
21 |
0.47 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
