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


PUBCHEM-ZINC06494336

 MMsINC code: MMs03767198
Type: Neutral
Formula: C18H22F2N4O
SMILES:   Fc1cc(F)ccc1C(O)(C(N(CC=C)CC=C)C)Cn1ncnc1
InChI:   InChI=1/C18H22F2N4O/c1-4-8-23(9-5-2)14(3)18(25,11-24-13-21-12-22-24)16-7-6-15(19)10-17(16)20/h4-7,10,12-14,25H,1-2,8-9,11H2,3H3/t14-,18-/m1/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)=99.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.397 g/mol  logS: -3.25027  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265327  Sterimol/B1: 2.40296  Sterimol/B2: 3.98911  Sterimol/B3: 6.10747
  Sterimol/B4: 6.96037  Sterimol/L: 13.5136 
 
 Surface and Volume Properties
  Accessible surface: 564.678  Positive charged surface: 347.39  Negative charged surface: 217.289  Volume: 332.875
  Hydrophobic surface: 384.624  Hydrophilic surface: 180.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03767199
PUBCHEM-ZINC06494336