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


PUBCHEM-ZINC05611214

 MMsINC code: MMs03323641
Type: Ionized
Formula: C13H22N3+
SMILES:   [NH+]1(CCNCC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C13H21N3/c1-15(2)13-5-3-12(4-6-13)11-16-9-7-14-8-10-16/h3-6,14H,7-11H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  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)=70.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.34 g/mol  logS: -1.07513  SlogP: 0.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838994  Sterimol/B1: 2.30354  Sterimol/B2: 3.59376  Sterimol/B3: 3.76069
  Sterimol/B4: 4.91475  Sterimol/L: 14.72 
 
 Surface and Volume Properties
  Accessible surface: 477.404  Positive charged surface: 415.723  Negative charged surface: 61.6814  Volume: 247.625
  Hydrophobic surface: 427.918  Hydrophilic surface: 49.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03323640
PUBCHEM-ZINC05611214