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


ASINEX-ZINC04202453

 MMsINC code: MMs00317587
Type: Neutral
Formula: C11H22N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CC(CCC1)CN
InChI:   InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3/t9-/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)=18.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.309 g/mol  logS: -1.03564  SlogP: 1.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983622  Sterimol/B1: 2.31639  Sterimol/B2: 3.34123  Sterimol/B3: 4.87749
  Sterimol/B4: 5.69561  Sterimol/L: 12.9343 
 
 Surface and Volume Properties
  Accessible surface: 454.486  Positive charged surface: 360.463  Negative charged surface: 94.0228  Volume: 225.75
  Hydrophobic surface: 325.56  Hydrophilic surface: 128.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00317588
ASINEX-ZINC04202453