Common name
1-methylindoline
IUPAC name
1-methylindoline
SMILES
CN1c2c(cccc2)CC1
Common name
1-methylindoline
IUPAC name
1-methylindoline
SMILES
CN1c2c(cccc2)CC1
INCHI
InChI=1S/C9H11N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-5H,6-7H2,1H3
FORMULA
C9H11N
Common name
1-methylindoline
IUPAC name
1-methylindoline
Molecular weight
133.190
clogP
2.119
clogS
-2.032
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01385 | Silodosin |
|
Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Urological Agents; CYP3A4 Inhibitors; | Treatment for symptomatic relief of benign prostatic hyperplasia . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cp9_ligand_frag_2.mol2 | 3cp9 | 1 | -7.13 | c1ccc2c(c1)NCC2(C)C | 11 |
| 3bkl_ligand_1_0.mol2 | 3bkl | 1 | -6.77 | c12ccccc1NC[C@@H]2C | 10 |
| 1tmn_ligand_1_5.mol2 | 1tmn | 1 | -6.22 | [C@@H]1(CNc2c1cccc2)C | 10 |
| 2ovz_ligand_1_0.mol2 | 2ovz | 1 | -5.86 | C[C@H]1c2ccccc2NC1 | 10 |
| 1tmn_ligand_frag_10.mol2 | 1tmn | 0.981818 | -5.96 | C1CNc2c1cccc2 | 9 |
| 3bl1_ligand_frag_3.mol2 | 3bl1 | 0.9 | -6.04 | N1[C@H](Cc2c1cccc2)C | 10 |
| 2ovz_ligand_2_0.mol2 | 2ovz | 0.887097 | -5.93 | C([C@H]1c2ccccc2NC1)C | 11 |
| 2xjj_ligand_frag_0.mol2 | 2xjj | 0.833333 | -7.52 | CC1(CNc2c1ccc(c2)O)C | 12 |
102 ,
11
