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


CHEMDIV-ZINC00751925

 MMsINC code: MMs00858406
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C(N1CCCC1)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-16-9-5-6-12-18(16)21(27)24-20-19(22(28)25-13-7-8-14-25)15-23-26(20)17-10-3-2-4-11-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,24,27)

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)=136.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.88648  SlogP: 3.66902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11267  Sterimol/B1: 2.29914  Sterimol/B2: 5.46325  Sterimol/B3: 5.55126
  Sterimol/B4: 7.34287  Sterimol/L: 14.7988 
 
 Surface and Volume Properties
  Accessible surface: 628.044  Positive charged surface: 403.536  Negative charged surface: 224.508  Volume: 362.375
  Hydrophobic surface: 568.62  Hydrophilic surface: 59.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.