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


COMGENEX-ZINC05073780

 MMsINC code: MMs01172841
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(C)c1ccc(-n2nc(cc2C(=O)NCc2ccccc2)-c2n(ccc2)C)cc1
InChI:   InChI=1/C23H22N4O2/c1-26-14-6-9-21(26)20-15-22(23(28)24-16-17-7-4-3-5-8-17)27(25-20)18-10-12-19(29-2)13-11-18/h3-15H,16H2,1-2H3,(H,24,28)

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)=89.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -4.35733  SlogP: 4.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538505  Sterimol/B1: 3.4263  Sterimol/B2: 3.84003  Sterimol/B3: 5.00077
  Sterimol/B4: 8.56952  Sterimol/L: 18.2297 
 
 Surface and Volume Properties
  Accessible surface: 697.133  Positive charged surface: 436.295  Negative charged surface: 260.838  Volume: 379.25
  Hydrophobic surface: 608.15  Hydrophilic surface: 88.983
 
 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.