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


CHEMDIV-ZINC02342301

 MMsINC code: MMs00874139
Type: Neutral
Formula: C23H23F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccccc1OC)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H23F3N4O/c1-31-20-10-6-5-9-18(20)19-15-21(23(24,25)26)28-22(27-19)30-13-11-29(12-14-30)16-17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3

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)=160.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.458 g/mol  logS: -6.28655  SlogP: 5.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691678  Sterimol/B1: 2.12526  Sterimol/B2: 3.03396  Sterimol/B3: 5.06228
  Sterimol/B4: 9.90511  Sterimol/L: 17.4426 
 
 Surface and Volume Properties
  Accessible surface: 688.602  Positive charged surface: 414.905  Negative charged surface: 268.162  Volume: 389.625
  Hydrophobic surface: 544.951  Hydrophilic surface: 143.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00874140
CHEMDIV-ZINC02342301