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


CHEMDIV-ZINC06809302

 MMsINC code: MMs01036813
Type: Ionized
Formula: C19H27N4O+
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+](CCCC)CC
InChI:   InChI=1/C19H26N4O/c1-3-5-11-22(4-2)12-8-13-23-14-20-17-15-9-6-7-10-16(15)21-18(17)19(23)24/h6-7,9-10,14,21H,3-5,8,11-13H2,1-2H3/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)=16.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -3.87124  SlogP: 2.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061166  Sterimol/B1: 2.47718  Sterimol/B2: 2.71121  Sterimol/B3: 4.73896
  Sterimol/B4: 8.75232  Sterimol/L: 17.0967 
 
 Surface and Volume Properties
  Accessible surface: 648.505  Positive charged surface: 456.9  Negative charged surface: 186.173  Volume: 345
  Hydrophobic surface: 492.279  Hydrophilic surface: 156.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01036812
CHEMDIV-ZINC06809302