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


PUBCHEM-ZINC06450932

 MMsINC code: MMs03740036
Type: Neutral
Formula: C26H21N3O
SMILES:   O(c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C26H21N3O/c1-2-18-11-13-19(14-12-18)25-16-23(24(17-27)26(28)29-25)20-7-6-10-22(15-20)30-21-8-4-3-5-9-21/h3-16H,2H2,1H3,(H2,28,29)

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)=109.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -8.10322  SlogP: 6.22415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726196  Sterimol/B1: 2.60266  Sterimol/B2: 2.64007  Sterimol/B3: 6.30723
  Sterimol/B4: 9.18335  Sterimol/L: 19.1536 
 
 Surface and Volume Properties
  Accessible surface: 694.142  Positive charged surface: 390.491  Negative charged surface: 294.591  Volume: 394.375
  Hydrophobic surface: 537.496  Hydrophilic surface: 156.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.