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


PUBCHEM-ZINC01734779

 MMsINC code: MMs02819528
Type: Neutral
Formula: C13H16N2O
SMILES:   OC(Cc1nccn1C)(C)c1ccccc1
InChI:   InChI=1/C13H16N2O/c1-13(16,11-6-4-3-5-7-11)10-12-14-8-9-15(12)2/h3-9,16H,10H2,1-2H3/t13-/m0/s1

Download   format file 
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)=59.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -1.64253  SlogP: 2.54097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120576  Sterimol/B1: 2.32552  Sterimol/B2: 3.73951  Sterimol/B3: 3.83509
  Sterimol/B4: 4.88778  Sterimol/L: 13.4502 
 
 Surface and Volume Properties
  Accessible surface: 426.566  Positive charged surface: 291.806  Negative charged surface: 134.76  Volume: 224.375
  Hydrophobic surface: 350.887  Hydrophilic surface: 75.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.