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


BACHEM-ZINC02561140

 MMsINC code: MMs00484220
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(NC(C)(C)C)C(N)C(C)C
InChI:   InChI=1/C9H20N2O/c1-6(2)7(10)8(12)11-9(3,4)5/h6-7H,10H2,1-5H3,(H,11,12)/t7-/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)=45.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -1.16685  SlogP: 0.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146388  Sterimol/B1: 2.25855  Sterimol/B2: 3.36911  Sterimol/B3: 3.39375
  Sterimol/B4: 5.78289  Sterimol/L: 11.2394 
 
 Surface and Volume Properties
  Accessible surface: 392.965  Positive charged surface: 282.4  Negative charged surface: 110.566  Volume: 194.75
  Hydrophobic surface: 232.486  Hydrophilic surface: 160.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00484221
BACHEM-ZINC02561140