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


CHEMDIV-ZINC06728235

 MMsINC code: MMs01002828
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(Nc1cc(ccc1)C)c1cnn(c1NC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-17-8-6-10-19(14-17)24(30)28-23-22(16-26-29(23)21-12-4-3-5-13-21)25(31)27-20-11-7-9-18(2)15-20/h3-16H,1-2H3,(H,27,31)(H,28,30)

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)=153.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.73787  SlogP: 4.99374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373197  Sterimol/B1: 2.41322  Sterimol/B2: 2.94716  Sterimol/B3: 4.3963
  Sterimol/B4: 9.5678  Sterimol/L: 18.2186 
 
 Surface and Volume Properties
  Accessible surface: 695.234  Positive charged surface: 404.116  Negative charged surface: 291.119  Volume: 399
  Hydrophobic surface: 629.903  Hydrophilic surface: 65.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.