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


PUBCHEM-ZINC03704558

 MMsINC code: MMs03050641
Type: Neutral
Formula: C14H18N2O2
SMILES:   o1nc(cc1N)-c1cc(C(C)(C)C)c(OC)cc1
InChI:   InChI=1/C14H18N2O2/c1-14(2,3)10-7-9(5-6-12(10)17-4)11-8-13(15)18-16-11/h5-8H,15H2,1-4H3

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)=86.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -4.21506  SlogP: 3.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586863  Sterimol/B1: 2.19613  Sterimol/B2: 3.62055  Sterimol/B3: 3.62775
  Sterimol/B4: 7.6038  Sterimol/L: 13.5587 
 
 Surface and Volume Properties
  Accessible surface: 479.433  Positive charged surface: 321.66  Negative charged surface: 157.773  Volume: 249.125
  Hydrophobic surface: 311.954  Hydrophilic surface: 167.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.