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


ASINEX-ZINC01339771

 MMsINC code: MMs00239355
Type: Neutral
Formula: C25H23FN6O3
SMILES:   Fc1ccc(cc1)CCNC(=O)Cn1nc(nn1)-c1ccccc1NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H23FN6O3/c1-35-20-12-8-18(9-13-20)25(34)28-22-5-3-2-4-21(22)24-29-31-32(30-24)16-23(33)27-15-14-17-6-10-19(26)11-7-17/h2-13H,14-16H2,1H3,(H,27,33)(H,28,34)

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)=122.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.496 g/mol  logS: -6.23242  SlogP: 3.36537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432699  Sterimol/B1: 2.4666  Sterimol/B2: 4.16407  Sterimol/B3: 4.60651
  Sterimol/B4: 13.0562  Sterimol/L: 21.532 
 
 Surface and Volume Properties
  Accessible surface: 803.563  Positive charged surface: 476.752  Negative charged surface: 326.811  Volume: 433.75
  Hydrophobic surface: 667.085  Hydrophilic surface: 136.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.