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


COMGENEX-ZINC04607303

 MMsINC code: MMs01151834
Type: Neutral
Formula: C20H19FN4O2
SMILES:   Fc1ccccc1NC(=O)N1CC(CCC1)c1onc(n1)-c1ccccc1
InChI:   InChI=1/C20H19FN4O2/c21-16-10-4-5-11-17(16)22-20(26)25-12-6-9-15(13-25)19-23-18(24-27-19)14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,22,26)/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=81.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.396 g/mol  logS: -5.67234  SlogP: 4.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351118  Sterimol/B1: 3.12413  Sterimol/B2: 3.59452  Sterimol/B3: 3.66778
  Sterimol/B4: 7.06845  Sterimol/L: 19.899 
 
 Surface and Volume Properties
  Accessible surface: 633.67  Positive charged surface: 369.238  Negative charged surface: 264.432  Volume: 336.125
  Hydrophobic surface: 556.203  Hydrophilic surface: 77.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.