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


PUBCHEM-ZINC05735620

 MMsINC code: MMs03365545
Type: Ionized
Formula: C13H27N2O2+
SMILES:   O=C([O-])CC([NH2+]CCC[NH+]1CCCCC1C)C
InChI:   InChI=1/C13H26N2O2/c1-11(10-13(16)17)14-7-5-9-15-8-4-3-6-12(15)2/h11-12,14H,3-10H2,1-2H3,(H,16,17)/p+1/t11-,12+/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)=-16.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.371 g/mol  logS: -0.95514  SlogP: -2.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461978  Sterimol/B1: 2.03116  Sterimol/B2: 2.82511  Sterimol/B3: 3.2379
  Sterimol/B4: 7.18282  Sterimol/L: 14.8308 
 
 Surface and Volume Properties
  Accessible surface: 511.427  Positive charged surface: 391.585  Negative charged surface: 119.842  Volume: 266
  Hydrophobic surface: 362.992  Hydrophilic surface: 148.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03365544
PUBCHEM-ZINC05735620