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


CHEMDIV-ZINC05046727

 MMsINC code: MMs00983013
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C(NCc1ccccc1)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c1-18-12-14-20(15-13-18)24(30)28-23-22(17-27-29(23)21-10-6-3-7-11-21)25(31)26-16-19-8-4-2-5-9-19/h2-15,17H,16H2,1H3,(H,26,31)(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)=124.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -6.20799  SlogP: 4.62942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575857  Sterimol/B1: 2.25459  Sterimol/B2: 3.56031  Sterimol/B3: 3.95471
  Sterimol/B4: 11.2846  Sterimol/L: 19.14 
 
 Surface and Volume Properties
  Accessible surface: 718.713  Positive charged surface: 411.821  Negative charged surface: 306.892  Volume: 402.25
  Hydrophobic surface: 636.759  Hydrophilic surface: 81.954
 
 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.