(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine

Inhibitor information

CovInDB Inhibitor
CI002170
Name
(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine
Molecular Formula
C13H17N
Molecular Weight
187.14 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2R)-N-methyl-1-phenyl-N-prop-2-ynyl-propan-2-amine
InChI
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
InChI Key
MEZLKOACVSPNER-GFCCVEGCSA-N
Canonical SMILES
C#CCN(C)[C@H](C)Cc1ccccc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

187.14 g/mol

Computed by RDKit

logP

3.08

Computed by ALOGPS

logS

-3.87

Computed by ALOGPS

Heavy Atom Count

14

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

3.24 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC1084816

Similarity Score: 0.51

ZC1089472

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.