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


OAKWOOD-ZINC04243968

 MMsINC code: MMs02549212
Type: Tautomer
Formula: C9H19N3+2
SMILES:   [nH+]1ccn(CCCC)c1C[NH2+]C
InChI:   InChI=1/C9H17N3/c1-3-4-6-12-7-5-11-9(12)8-10-2/h5,7,10H,3-4,6,8H2,1-2H3/p+2

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)=45.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.45085  SlogP: 0.3283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123788  Sterimol/B1: 2.33587  Sterimol/B2: 3.86089  Sterimol/B3: 4.14095
  Sterimol/B4: 6.15055  Sterimol/L: 10.991 
 
 Surface and Volume Properties
  Accessible surface: 414.036  Positive charged surface: 384.379  Negative charged surface: 29.6567  Volume: 197.625
  Hydrophobic surface: 255.828  Hydrophilic surface: 158.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02549211
OAKWOOD-ZINC04243968