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


PUBCHEM-ZINC03955949

 MMsINC code: MMs03085432
Type: Ionized
Formula: C12H19N4+
SMILES:   [NH2+]1CC2(CCC1)CCN(C2)c1ncccn1
InChI:   InChI=1/C12H18N4/c1-3-12(9-13-5-1)4-8-16(10-12)11-14-6-2-7-15-11/h2,6-7,13H,1,3-5,8-10H2/p+1/t12-/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)=12.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -1.41332  SlogP: 0.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133211  Sterimol/B1: 3.24497  Sterimol/B2: 3.60162  Sterimol/B3: 3.65898
  Sterimol/B4: 5.27193  Sterimol/L: 13.1113 
 
 Surface and Volume Properties
  Accessible surface: 442.367  Positive charged surface: 389.452  Negative charged surface: 52.9156  Volume: 227.875
  Hydrophobic surface: 361.107  Hydrophilic surface: 81.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03085431
PUBCHEM-ZINC03955949