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


PUBCHEM-ZINC06485433

 MMsINC code: MMs03761575
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CC(O)CNC(C)C)c1c2[nH]ccc2ccc1
InChI:   InChI=1/C14H20N2O2/c1-10(2)16-8-12(17)9-18-13-5-3-4-11-6-7-15-14(11)13/h3-7,10,12,15-17H,8-9H2,1-2H3/t12-/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)=52.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.94398  SlogP: 1.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388054  Sterimol/B1: 2.88158  Sterimol/B2: 3.68849  Sterimol/B3: 4.0356
  Sterimol/B4: 5.54333  Sterimol/L: 16.8549 
 
 Surface and Volume Properties
  Accessible surface: 520.512  Positive charged surface: 343.493  Negative charged surface: 171.363  Volume: 256.75
  Hydrophobic surface: 366.21  Hydrophilic surface: 154.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03761576
PUBCHEM-ZINC06485433