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


CHEMDIV-ZINC04957530

 MMsINC code: MMs00973361
Type: Neutral
Formula: C12H15NO
SMILES:   OCC(NC(C)c1ccccc1)C#C
InChI:   InChI=1/C12H15NO/c1-3-12(9-14)13-10(2)11-7-5-4-6-8-11/h1,4-8,10,12-14H,9H2,2H3/t10-,12-/m1/s1

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)=43.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.1687  SlogP: 1.42681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226103  Sterimol/B1: 2.19889  Sterimol/B2: 2.58393  Sterimol/B3: 5.63778
  Sterimol/B4: 5.90397  Sterimol/L: 12.2108 
 
 Surface and Volume Properties
  Accessible surface: 433.912  Positive charged surface: 253.993  Negative charged surface: 179.919  Volume: 208.25
  Hydrophobic surface: 355.65  Hydrophilic surface: 78.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973362
CHEMDIV-ZINC04957530