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


COMGENEX-ZINC06711824

 MMsINC code: MMs01191572
Type: Neutral
Formula: C22H29FN4O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)NCC)ccc1N(C)C)CCOC
InChI:   InChI=1/C22H29FN4O3/c1-5-24-22(29)25-19-9-10-20(26(2)3)17(14-19)15-27(11-12-30-4)21(28)16-7-6-8-18(23)13-16/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,24,25,29)

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)=160.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.497 g/mol  logS: -3.92847  SlogP: 3.5883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16256  Sterimol/B1: 3.52595  Sterimol/B2: 4.79118  Sterimol/B3: 5.34096
  Sterimol/B4: 8.07803  Sterimol/L: 18.2046 
 
 Surface and Volume Properties
  Accessible surface: 703.771  Positive charged surface: 533.48  Negative charged surface: 170.291  Volume: 405.375
  Hydrophobic surface: 595.36  Hydrophilic surface: 108.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.