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


COMGENEX-ZINC06776517

 MMsINC code: MMs01208763
Type: Neutral
Formula: C20H28F2N3O3+
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C20H27F2N3O3/c1-24(2)11-10-23-18(26)17-13-28-20(8-4-3-5-9-20)25(17)19(27)15-7-6-14(21)12-16(15)22/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,26)/p+1/t17-/m1/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)=74.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -3.87963  SlogP: 0.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138905  Sterimol/B1: 2.30969  Sterimol/B2: 3.48663  Sterimol/B3: 6.20057
  Sterimol/B4: 7.80822  Sterimol/L: 16.196 
 
 Surface and Volume Properties
  Accessible surface: 625.476  Positive charged surface: 472.026  Negative charged surface: 153.45  Volume: 374.625
  Hydrophobic surface: 525.921  Hydrophilic surface: 99.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01208764
COMGENEX-ZINC06776517