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


PUBCHEM-ZINC02525356

 MMsINC code: MMs02893491
Type: Ionized
Formula: C13H29N3O2+2
SMILES:   O(C(C)(C)C)C(=O)N1CC[NH+](CC1)CCCC[NH3+]
InChI:   InChI=1/C13H27N3O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-11,14H2,1-3H3/p+2

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)=43.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.394 g/mol  logS: -0.80842  SlogP: -0.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512258  Sterimol/B1: 2.78233  Sterimol/B2: 4.28204  Sterimol/B3: 4.38198
  Sterimol/B4: 4.47315  Sterimol/L: 17.6831 
 
 Surface and Volume Properties
  Accessible surface: 560.135  Positive charged surface: 489.88  Negative charged surface: 70.255  Volume: 284.625
  Hydrophobic surface: 383.399  Hydrophilic surface: 176.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs02893490
PUBCHEM-ZINC02525356