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


COMGENEX-ZINC06708512

 MMsINC code: MMs01190100
Type: Neutral
Formula: C21H22N4O2
SMILES:   O(C)c1ccc(-n2nc(C3CC3)c(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C21H22N4O2/c1-14-19(21(26)23-13-16-5-3-4-12-22-16)20(15-6-7-15)24-25(14)17-8-10-18(27-2)11-9-17/h3-5,8-12,15H,6-7,13H2,1-2H3,(H,23,26)

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)=99.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.32626  SlogP: 3.65812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680374  Sterimol/B1: 3.12228  Sterimol/B2: 3.44235  Sterimol/B3: 5.23212
  Sterimol/B4: 8.51346  Sterimol/L: 18.9965 
 
 Surface and Volume Properties
  Accessible surface: 674.414  Positive charged surface: 443.016  Negative charged surface: 231.398  Volume: 361.125
  Hydrophobic surface: 556.788  Hydrophilic surface: 117.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.