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


PUBCHEM-ZINC01016682

 MMsINC code: MMs02757424
Type: Neutral
Formula: C30H23N5O2
SMILES:   O(CC(=O)N)c1nc(cc(-c2cn(nc2-c2ccccc2)-c2ccccc2)c1C#N)-c1ccc(
cc1)C
InChI:   InChI=1/C30H23N5O2/c1-20-12-14-21(15-13-20)27-16-24(25(17-31)30(33-27)37-19-28(32)36)26-18-35(23-10-6-3-7-11-23)34-29(26)22-8-4-2-5-9-22/h2-16,18H,19H2,1H3,(H2,32,36)

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)=127.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.547 g/mol  logS: -8.96244  SlogP: 5.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179161  Sterimol/B1: 2.17425  Sterimol/B2: 4.05895  Sterimol/B3: 5.99638
  Sterimol/B4: 11.4665  Sterimol/L: 17.7616 
 
 Surface and Volume Properties
  Accessible surface: 808.797  Positive charged surface: 439.138  Negative charged surface: 364.419  Volume: 471.625
  Hydrophobic surface: 603.815  Hydrophilic surface: 204.982
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.