Common name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
IUPAC name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
SMILES
c1cc2c(cc1)cc1[n+](CCc3c1cc1OCOc1c3)c2
Common name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
IUPAC name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
SMILES
c1cc2c(cc1)cc1[n+](CCc3c1cc1OCOc1c3)c2
INCHI
InChI=1S/C18H14NO2/c1-2-4-14-10-19-6-5-13-8-17-18(21-11-20-17)9-15(13)16(19)7-12(14)3-1/h1-4,7-10H,5-6,11H2/q+1
FORMULA
C18H14NO2+
Common name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
IUPAC name
5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
Molecular weight
276.309
clogP
2.334
clogS
-4.487
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
22.34
Number of Rings
5
Rotatable Bond
0
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y29_ligand.mol2 | 4y29 | 0.513369 | -8.65 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
| 3arw_ligand.mol2 | 3arw | 0.513369 | -7.94 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
| 3as1_ligand.mol2 | 3as1 | 0.513369 | -6.70 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
| 3arv_ligand.mol2 | 3arv | 0.513228 | -8.08 | N1(c2c3c(cc4OCOc4c3)ccc2c2c(C1)c1OCOc1cc2)C | 26 |
| 3as0_ligand.mol2 | 3as0 | 0.513228 | -6.95 | N1(c2c3c(cc4OCOc4c3)ccc2c2c(C1)c1OCOc1cc2)C | 26 |
| 4dff_ligand.mol2 | 4dff | 0.469136 | -7.46 | c1c2c(cc(c1OC)OC)CCn1cnc(c21)c1cncs1 | 23 |
| 2iok_ligand.mol2 | 2iok | 0.43617 | -10.70 | c1(ccc(O)cc1)CC[C@@H](C)NC(=O)Cc1c([nH]c2ccccc12)c1ccccc1 | 31 |
100 ,
11
