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


PUBCHEM-ZINC06487568

 MMsINC code: MMs03762410
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+/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)=116.868 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: 0.190483  Sterimol/B1: 2.03261  Sterimol/B2: 3.50833  Sterimol/B3: 4.38599
  Sterimol/B4: 8.78768  Sterimol/L: 13.8796 
 
 Surface and Volume Properties
  Accessible surface: 546.266  Positive charged surface: 344.985  Negative charged surface: 201.282  Volume: 328.125
  Hydrophobic surface: 370.577  Hydrophilic surface: 175.689
 
 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


MMs03762411
PUBCHEM-ZINC06487568