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


PUBCHEM-ZINC05462909

 MMsINC code: MMs03276878
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(NC(C)C)C
InChI:   InChI=1/C12H18N2O2/c1-9(2)13-10(3)8-11-4-6-12(7-5-11)14(15)16/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/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)=46.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.95871  SlogP: 2.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165999  Sterimol/B1: 2.16965  Sterimol/B2: 3.29793  Sterimol/B3: 3.71235
  Sterimol/B4: 6.54953  Sterimol/L: 12.4256 
 
 Surface and Volume Properties
  Accessible surface: 448.314  Positive charged surface: 257.578  Negative charged surface: 190.736  Volume: 227
  Hydrophobic surface: 300.008  Hydrophilic surface: 148.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03276879
PUBCHEM-ZINC05462909