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


ENAMINE-ZINC03606271

 MMsINC code: MMs01522526
Type: Tautomer
Formula: C22H20FN5O3
SMILES:   Fc1cc(NC(=O)CN2C(=O)c3n(cnc3N(Cc3ccccc3)C2=O)CC)ccc1
InChI:   InChI=1/C22H20FN5O3/c1-2-26-14-24-20-19(26)21(30)28(13-18(29)25-17-10-6-9-16(23)11-17)22(31)27(20)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3,(H,25,29)

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)=34.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.432 g/mol  logS: -5.07485  SlogP: 3.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100482  Sterimol/B1: 2.4685  Sterimol/B2: 2.59128  Sterimol/B3: 5.34618
  Sterimol/B4: 10.407  Sterimol/L: 18.13 
 
 Surface and Volume Properties
  Accessible surface: 679.063  Positive charged surface: 420.09  Negative charged surface: 258.973  Volume: 381.25
  Hydrophobic surface: 548.992  Hydrophilic surface: 130.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01522525
ENAMINE-ZINC03606271