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


COMGENEX-ZINC06690697

 MMsINC code: MMs01186184
Type: Neutral
Formula: C21H21F2N3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1cc(F)ccc1)CCOC
InChI:   InChI=1/C21H21F2N3O2/c1-28-11-10-26(21(27)17-5-3-7-19(23)13-17)15-20-24-8-9-25(20)14-16-4-2-6-18(22)12-16/h2-9,12-13H,10-11,14-15H2,1H3

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)=180.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.414 g/mol  logS: -4.02347  SlogP: 4.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20668  Sterimol/B1: 2.08135  Sterimol/B2: 5.22357  Sterimol/B3: 5.30145
  Sterimol/B4: 10.1155  Sterimol/L: 15.5629 
 
 Surface and Volume Properties
  Accessible surface: 614.263  Positive charged surface: 396.39  Negative charged surface: 217.873  Volume: 353
  Hydrophobic surface: 577.544  Hydrophilic surface: 36.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.