logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02540773

 MMsINC code: MMs02896545
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C)c1ccc(cc1)CN(CC#CCO)CC
InChI:   InChI=1/C14H19NO2/c1-3-15(10-4-5-11-16)12-13-6-8-14(17-2)9-7-13/h6-9,16H,3,10-12H2,1-2H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=47.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.35962  SlogP: 1.77921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130464  Sterimol/B1: 2.244  Sterimol/B2: 3.27838  Sterimol/B3: 4.50818
  Sterimol/B4: 7.8873  Sterimol/L: 14.3196 
 
 Surface and Volume Properties
  Accessible surface: 508.337  Positive charged surface: 365.032  Negative charged surface: 143.305  Volume: 250.75
  Hydrophobic surface: 364.654  Hydrophilic surface: 143.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02896546
PUBCHEM-ZINC02540773