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


PUBCHEM-ZINC05426036

 MMsINC code: MMs03266798
Type: Ionized
Formula: C4H11N2+
SMILES:   [NH2+]1CCC1CN
InChI:   InChI=1/C4H10N2/c5-3-4-1-2-6-4/h4,6H,1-3,5H2/p+1/t4-/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)=21.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.146 g/mol  logS: 0.62494  SlogP: -1.7192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177523  Sterimol/B1: 2.26955  Sterimol/B2: 2.55236  Sterimol/B3: 3.18525
  Sterimol/B4: 4.08911  Sterimol/L: 8.5999 
 
 Surface and Volume Properties
  Accessible surface: 270.544  Positive charged surface: 145.969  Negative charged surface: 13.682  Volume: 101.375
  Hydrophobic surface: 153.897  Hydrophilic surface: 116.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03266797
PUBCHEM-ZINC05426036