escitalopram

Ligand id: 7177

Name: escitalopram

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 36.26
Molecular weight 324.16
XLogP 3.96
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Coleman JA, Green EM, Gouaux E. (2016)
X-ray structures and mechanism of the human serotonin transporter.
Nature532 (7599): 334-9. [PMID:27049939]
2. Rotella DP, McFarlane GR, Greenfield A, Grosanu C, Robichaud AJ, Denny RA, Feenstra RW, Núñez-García S, Reinders JH, Neut Mv et al.. (2009)
Tetrahydrocarbazole-based serotonin reuptake inhibitor/dopamine D2 partial agonists for the potential treatment of schizophrenia.
Bioorg. Med. Chem. Lett.19 (19): 5552-5. [PMID:19720528]