Common name
hydroxyBLAHone
IUPAC name
hydroxyBLAHone
SMILES
C1CC(=O)N2[C@H](C1)[C@@H]1[C@H]3[N@+](CCC1)(O)CCC[C@H]3C2
Common name
hydroxyBLAHone
IUPAC name
hydroxyBLAHone
SMILES
C1CC(=O)N2[C@H](C1)[C@@H]1[C@H]3[N@+](CCC1)(O)CCC[C@H]3C2
INCHI
InChI=1S/C15H25N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15,19H,1-10H2/q+1/t11-,12+,13+,15-,17-/m0/s1
FORMULA
C15H25N2O2
Common name
hydroxyBLAHone
IUPAC name
hydroxyBLAHone
Molecular weight
265.371
clogP
-2.049
clogS
-1.823
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
40.54
Number of Rings
4
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01853 | oxymatrine |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f9n_ligand_3_31.mol2 | 3f9n | 0.787234 | -6.42 | C(C)CC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 | 16 |
| 3f9n_ligand_2_15.mol2 | 3f9n | 0.765957 | -6.45 | CCC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 | 15 |
| 2hy0_ligand_1_1.mol2 | 2hy0 | 0.75 | -9.01 | [C@H]1(C[C@@H]2[C@H]([NH2+]1)CC[C@@H](C2)C)[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2C1 | 21 |
| 2hy0_ligand_frag_1.mol2 | 2hy0 | 0.75 | -8.90 | [C@H]1(C[C@@H]2[C@H]([NH2+]1)CCCC2)[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2C1 | 20 |
| 4o0z_ligand_2_0.mol2 | 4o0z | 0.75 | -8.76 | C(NC(=O)[C@H]1CC[C@H]2CCC[N@@H+]2C1)C1CCCCC1 | 19 |
| 3f9n_ligand_1_3.mol2 | 3f9n | 0.744681 | -6.36 | CC(=O)N1CCC[C@]2(C1)C[NH2+]CCC2 | 14 |
| 1qxl_ligand_5_441.mol2 | 1qxl | 0.734694 | -7.12 | CCCC(=O)N[C@H]1C[C@H]2[N@@H+](C)CC[C@@H]2CC1 | 16 |
| 1qxl_ligand_4_315.mol2 | 1qxl | 0.734694 | -7.00 | CCCC(=O)N[C@H]1C[C@H]2[NH2+]CC[C@@H]2CC1 | 15 |
110 ,
12
