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


CHEMDIV-ZINC06808575

 MMsINC code: MMs01036108
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NC1CCCCC1)C(n1cccc1)C
InChI:   InChI=1/C13H20N2O/c1-11(15-9-5-6-10-15)13(16)14-12-7-3-2-4-8-12/h5-6,9-12H,2-4,7-8H2,1H3,(H,14,16)/t11-/m1/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)=24.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.69303  SlogP: 2.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10554  Sterimol/B1: 2.00243  Sterimol/B2: 2.20386  Sterimol/B3: 5.11574
  Sterimol/B4: 5.20711  Sterimol/L: 14.3405 
 
 Surface and Volume Properties
  Accessible surface: 462.67  Positive charged surface: 319.601  Negative charged surface: 143.069  Volume: 233.625
  Hydrophobic surface: 387.881  Hydrophilic surface: 74.789
 
 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: no related molecules available.