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


NCID-ZINC01606398

 MMsINC code: MMs02258367
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(=O)C(N(N)C(C)C)CC
InChI:   InChI=1/C7H16N2O2/c1-4-6(7(10)11)9(8)5(2)3/h5-6H,4,8H2,1-3H3,(H,10,11)/t6-/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)=67.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.51665  SlogP: 0.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236791  Sterimol/B1: 2.09782  Sterimol/B2: 3.39085  Sterimol/B3: 3.50992
  Sterimol/B4: 6.60268  Sterimol/L: 9.84805 
 
 Surface and Volume Properties
  Accessible surface: 353.187  Positive charged surface: 242.608  Negative charged surface: 110.579  Volume: 166.75
  Hydrophobic surface: 183.608  Hydrophilic surface: 169.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02258368
NCID-ZINC01606398