Common name
(2S)-2-phenylpyrrolidine
IUPAC name
(2S)-2-phenylpyrrolidine
SMILES
c1ccc(cc1)C2NCCC2
Common name
(2S)-2-phenylpyrrolidine
IUPAC name
(2S)-2-phenylpyrrolidine
SMILES
c1ccc(cc1)C2NCCC2
INCHI
InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/t10-/m0/s1
FORMULA
C10H13N
Common name
(2S)-2-phenylpyrrolidine
IUPAC name
(2S)-2-phenylpyrrolidine
Molecular weight
147.217
clogP
2.576
clogS
-2.549
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01793 | Ombitasvir |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; | For use in combination with paritaprevir, ritonavir and dasabuvir for the treatment of HCV genotype 1, and with paritaprevir and ritonavir for the treatment of HCV genotype 4. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ze1_ligand_1_0.mol2 | 2ze1 | 1 | -6.91 | c1ccc(cc1)[C@@H]1CCC[NH2+]1 | 11 |
| 2qu2_ligand_1_0.mol2 | 2qu2 | 1 | -6.87 | c1cc(ccc1)[C@@H]1CCC[NH2+]1 | 11 |
| 2qu2_ligand_1_1.mol2 | 2qu2 | 1 | -6.78 | c1(ccccc1)[C@H]1CCC[NH2+]1 | 11 |
| 2ze1_ligand_1_1.mol2 | 2ze1 | 1 | -6.65 | c1(ccccc1)[C@@H]1CCC[NH2+]1 | 11 |
| 2ze1_ligand_2_1.mol2 | 2ze1 | 0.958333 | -6.99 | C[N@H+]1[C@H](c2ccccc2)CCC1 | 12 |
| 2qu2_ligand_2_1.mol2 | 2qu2 | 0.958333 | -6.96 | C[N@H+]1[C@H](c2ccccc2)CCC1 | 12 |
| 2qu2_ligand_2_3.mol2 | 2qu2 | 0.958333 | -6.87 | c1(ccccc1)[C@H]1CCC[N@@H+]1C | 12 |
| 2ze1_ligand_2_5.mol2 | 2ze1 | 0.958333 | -6.74 | c1(ccccc1)[C@@H]1CCC[N@@H+]1C | 12 |
104 ,
11
