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


CHEMDIV-ZINC00426248

 MMsINC code: MMs00851459
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1nc(cc1C)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C12H18N2O2/c1-8-5-4-6-9(2)14(8)12(15)11-7-10(3)16-13-11/h7-9H,4-6H2,1-3H3/t8-,9-/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)=96.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.94625  SlogP: 2.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113867  Sterimol/B1: 3.07104  Sterimol/B2: 4.1395  Sterimol/B3: 4.15996
  Sterimol/B4: 4.68524  Sterimol/L: 12.6571 
 
 Surface and Volume Properties
  Accessible surface: 432.158  Positive charged surface: 283.374  Negative charged surface: 148.783  Volume: 220.75
  Hydrophobic surface: 360.508  Hydrophilic surface: 71.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.