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


COMGENEX-ZINC05447757

 MMsINC code: MMs01175889
Type: Neutral
Formula: C21H27FN5O3+
SMILES:   Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C21H26FN5O3/c1-16-14-24-19(15-23-16)21(29)27(9-8-26-10-12-30-13-11-26)7-6-20(28)25-18-4-2-17(22)3-5-18/h2-5,14-15H,6-13H2,1H3,(H,25,28)/p+1

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)=111.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -1.71336  SlogP: 0.31022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611959  Sterimol/B1: 2.47326  Sterimol/B2: 3.18947  Sterimol/B3: 4.24288
  Sterimol/B4: 10.8955  Sterimol/L: 18.9766 
 
 Surface and Volume Properties
  Accessible surface: 723.895  Positive charged surface: 524.993  Negative charged surface: 198.902  Volume: 396.5
  Hydrophobic surface: 602.146  Hydrophilic surface: 121.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs01175890
COMGENEX-ZINC05447757