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


PUBCHEM-ZINC05296789

 MMsINC code: MMs03234919
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C23H18N4O2/c28-17-5-1-3-14(11-17)13-24-27-23(29)21-12-20(25-26-21)18-10-9-16-8-7-15-4-2-6-19(18)22(15)16/h1-6,9-13,28H,7-8H2,(H,25,26)(H,27,29)/b24-13+

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)=121.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.88402  SlogP: 3.79794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00229117  Sterimol/B1: 2.32618  Sterimol/B2: 2.46195  Sterimol/B3: 3.16729
  Sterimol/B4: 6.86056  Sterimol/L: 21.6551 
 
 Surface and Volume Properties
  Accessible surface: 659.919  Positive charged surface: 380.599  Negative charged surface: 268.974  Volume: 361.25
  Hydrophobic surface: 478.33  Hydrophilic surface: 181.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.