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


CHEMDIV-ZINC06901055

 MMsINC code: MMs01059061
Type: Neutral
Formula: C19H24N6
SMILES:   n1c(Nc2ccccc2)c2c(nc1N1CC(CC(C1)C)C)n(nc2)C
InChI:   InChI=1/C19H24N6/c1-13-9-14(2)12-25(11-13)19-22-17(21-15-7-5-4-6-8-15)16-10-20-24(3)18(16)23-19/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,21,22,23)/t13-,14-/m0/s1

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)=96.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.443 g/mol  logS: -4.84739  SlogP: 3.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120329  Sterimol/B1: 2.46679  Sterimol/B2: 5.69358  Sterimol/B3: 5.9913
  Sterimol/B4: 7.94922  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 595.333  Positive charged surface: 441.873  Negative charged surface: 148.053  Volume: 338.5
  Hydrophobic surface: 499.266  Hydrophilic surface: 96.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.