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


PUBCHEM-ZINC05975053

 MMsINC code: MMs03470736
Type: Neutral
Formula: C20H15FN2
SMILES:   Fc1ccc(cc1)C(n1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H15FN2/c21-19-9-7-16(8-10-19)20(23-12-11-22-14-23)18-6-5-15-3-1-2-4-17(15)13-18/h1-14,20H/t20-/m0/s1

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)=91.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.352 g/mol  logS: -5.59177  SlogP: 4.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114615  Sterimol/B1: 3.54905  Sterimol/B2: 3.77244  Sterimol/B3: 3.82146
  Sterimol/B4: 7.57611  Sterimol/L: 14.0891 
 
 Surface and Volume Properties
  Accessible surface: 526.509  Positive charged surface: 293.013  Negative charged surface: 221.559  Volume: 295.375
  Hydrophobic surface: 492.837  Hydrophilic surface: 33.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.