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


PUBCHEM-ZINC05567972

 MMsINC code: MMs03309088
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(Nc1nc(ccc1)C)C(CCC)C
InChI:   InChI=1/C12H18N2O/c1-4-6-9(2)12(15)14-11-8-5-7-10(3)13-11/h5,7-9H,4,6H2,1-3H3,(H,13,14,15)/t9-/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)=30.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -2.39482  SlogP: 2.76472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371917  Sterimol/B1: 2.61212  Sterimol/B2: 3.03944  Sterimol/B3: 3.56882
  Sterimol/B4: 5.58949  Sterimol/L: 14.6416 
 
 Surface and Volume Properties
  Accessible surface: 460.972  Positive charged surface: 315.254  Negative charged surface: 145.718  Volume: 222.75
  Hydrophobic surface: 372.491  Hydrophilic surface: 88.481
 
 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.