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


COMGENEX-ZINC04711784

 MMsINC code: MMs01154406
Type: Neutral
Formula: C23H23FN4O3
SMILES:   Fc1cc(ccc1)-c1onc(n1)CC(=O)N1CC(N(CC1)C(=O)c1ccccc1C)C
InChI:   InChI=1/C23H23FN4O3/c1-15-6-3-4-9-19(15)23(30)28-11-10-27(14-16(28)2)21(29)13-20-25-22(31-26-20)17-7-5-8-18(24)12-17/h3-9,12,16H,10-11,13-14H2,1-2H3/t16-/m1/s1

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)=145.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -6.36477  SlogP: 3.09969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614732  Sterimol/B1: 3.45157  Sterimol/B2: 4.37526  Sterimol/B3: 5.38164
  Sterimol/B4: 6.20832  Sterimol/L: 20.4434 
 
 Surface and Volume Properties
  Accessible surface: 693.672  Positive charged surface: 408.198  Negative charged surface: 285.473  Volume: 392
  Hydrophobic surface: 582.937  Hydrophilic surface: 110.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.