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


PUBCHEM-ZINC04925798

 MMsINC code: MMs03184374
Type: Neutral
Formula: C22H27N7O
SMILES:   Oc1ccc(N2CCN(CC2)C(c2ncccc2)c2nnnn2C2CCCC2)cc1
InChI:   InChI=1/C22H27N7O/c30-19-10-8-17(9-11-19)27-13-15-28(16-14-27)21(20-7-3-4-12-23-20)22-24-25-26-29(22)18-5-1-2-6-18/h3-4,7-12,18,21,30H,1-2,5-6,13-16H2/t21-/m0/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)=172.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -2.05998  SlogP: 2.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718875  Sterimol/B1: 3.14152  Sterimol/B2: 3.33794  Sterimol/B3: 5.12322
  Sterimol/B4: 9.57209  Sterimol/L: 18.5061 
 
 Surface and Volume Properties
  Accessible surface: 672.421  Positive charged surface: 445.801  Negative charged surface: 193.14  Volume: 392.125
  Hydrophobic surface: 579.558  Hydrophilic surface: 92.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03184375
PUBCHEM-ZINC04925798