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


NCID-ZINC01726927

 MMsINC code: MMs02350584
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC1NC(CCC1)C)C
InChI:   InChI=1/C8H16N2O/c1-6-4-3-5-8(9-6)10-7(2)11/h6,8-9H,3-5H2,1-2H3,(H,10,11)/t6-,8+/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)=-20.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.4995  SlogP: 0.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100601  Sterimol/B1: 2.41456  Sterimol/B2: 2.6558  Sterimol/B3: 3.53718
  Sterimol/B4: 6.08991  Sterimol/L: 11.3115 
 
 Surface and Volume Properties
  Accessible surface: 373.958  Positive charged surface: 276.042  Negative charged surface: 97.9169  Volume: 166.25
  Hydrophobic surface: 281.256  Hydrophilic surface: 92.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.