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


ENAMINE-ZINC03498707

 MMsINC code: MMs01475510
Type: Neutral
Formula: C22H21FN4O3
SMILES:   Fc1ccc(cc1)C(NC(=O)CN1C(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H21FN4O3/c1-13(14-6-8-16(23)9-7-14)25-20(28)12-27-21(29)19(26-22(27)30)10-15-11-24-18-5-3-2-4-17(15)18/h2-9,11,13,19,24H,10,12H2,1H3,(H,25,28)(H,26,30)/t13-,19+/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)=44.2655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.433 g/mol  logS: -4.71642  SlogP: 2.74277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449032  Sterimol/B1: 2.18352  Sterimol/B2: 3.92748  Sterimol/B3: 5.70089
  Sterimol/B4: 5.9334  Sterimol/L: 20.824 
 
 Surface and Volume Properties
  Accessible surface: 681.607  Positive charged surface: 381.517  Negative charged surface: 295.519  Volume: 376.25
  Hydrophobic surface: 489.046  Hydrophilic surface: 192.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.