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


CHEMBLOCK-ZINC01428653

 MMsINC code: MMs00522477
Type: Neutral
Formula: C25H20N4O2
SMILES:   o1c2c(cc(cc2)C2n3c4c(nc3NC(C)=C2C(=O)NC)cccc4)c2c1cccc2
InChI:   InChI=1/C25H20N4O2/c1-14-22(24(30)26-2)23(29-19-9-5-4-8-18(19)28-25(29)27-14)15-11-12-21-17(13-15)16-7-3-6-10-20(16)31-21/h3-13,23H,1-2H3,(H,26,30)(H,27,28)/t23-/m0/s1

Download   format file 
Drug Similarity  |  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)=68.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -8.06643  SlogP: 5.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149691  Sterimol/B1: 3.74327  Sterimol/B2: 4.37959  Sterimol/B3: 4.53492
  Sterimol/B4: 10.576  Sterimol/L: 15.3492 
 
 Surface and Volume Properties
  Accessible surface: 649.144  Positive charged surface: 393.132  Negative charged surface: 247.125  Volume: 387
  Hydrophobic surface: 545.122  Hydrophilic surface: 104.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.