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


ENAMINE-ZINC05445518

 MMsINC code: MMs01614122
Type: Neutral
Formula: C25H17N3O
SMILES:   O=C(Nc1ccc(cc1)-c1ccccc1)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C25H17N3O/c29-25(26-19-15-13-18(14-16-19)17-7-2-1-3-8-17)20-9-6-12-23-24(20)28-22-11-5-4-10-21(22)27-23/h1-16H,(H,26,29)

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)=152.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.431 g/mol  logS: -6.89593  SlogP: 5.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123226  Sterimol/B1: 2.68853  Sterimol/B2: 2.72737  Sterimol/B3: 4.57502
  Sterimol/B4: 7.49482  Sterimol/L: 19.7624 
 
 Surface and Volume Properties
  Accessible surface: 648.89  Positive charged surface: 338.736  Negative charged surface: 299.896  Volume: 365.5
  Hydrophobic surface: 571.355  Hydrophilic surface: 77.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.