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


PUBCHEM-ZINC05102392

 MMsINC code: MMs03200430
Type: Neutral
Formula: C13H22N2O2
SMILES:   O=C(NCCC=1CCCCC=1)C(=O)NCCC
InChI:   InChI=1/C13H22N2O2/c1-2-9-14-12(16)13(17)15-10-8-11-6-4-3-5-7-11/h6H,2-5,7-10H2,1H3,(H,14,16)(H,15,17)

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)=28.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -2.43201  SlogP: 1.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369733  Sterimol/B1: 3.47707  Sterimol/B2: 3.50288  Sterimol/B3: 3.57002
  Sterimol/B4: 3.58855  Sterimol/L: 18.4218 
 
 Surface and Volume Properties
  Accessible surface: 521.966  Positive charged surface: 393.344  Negative charged surface: 128.622  Volume: 252.5
  Hydrophobic surface: 384.214  Hydrophilic surface: 137.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.