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


CHEMBLOCK-ZINC04547181

 MMsINC code: MMs00556169
Type: Neutral
Formula: C10H22N2O2
SMILES:   O(C(=O)C(N)CCCCN)CCCC
InChI:   InChI=1/C10H22N2O2/c1-2-3-8-14-10(13)9(12)6-4-5-7-11/h9H,2-8,11-12H2,1H3/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)=21.2006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -1.03094  SlogP: 0.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038459  Sterimol/B1: 2.46317  Sterimol/B2: 2.74294  Sterimol/B3: 3.15402
  Sterimol/B4: 6.29295  Sterimol/L: 16.6761 
 
 Surface and Volume Properties
  Accessible surface: 487.894  Positive charged surface: 392.482  Negative charged surface: 95.412  Volume: 221.75
  Hydrophobic surface: 314.354  Hydrophilic surface: 173.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00556170
CHEMBLOCK-ZINC04547181