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


CHEMDIV-ZINC01322780

 MMsINC code: MMs00865434
Type: Ionized
Formula: C25H24FN2O2+
SMILES:   Fc1ccccc1OCc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C25H23FN2O2/c1-29-22-11-10-16(14-17(22)15-30-23-9-5-3-7-20(23)26)24-25-19(12-13-27-24)18-6-2-4-8-21(18)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3/p+1/t24-/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)=81.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.477 g/mol  logS: -5.65922  SlogP: 4.46537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112859  Sterimol/B1: 2.1186  Sterimol/B2: 3.43087  Sterimol/B3: 6.00963
  Sterimol/B4: 10.0693  Sterimol/L: 19.4008 
 
 Surface and Volume Properties
  Accessible surface: 697.111  Positive charged surface: 471.086  Negative charged surface: 220.824  Volume: 394.875
  Hydrophobic surface: 635.298  Hydrophilic surface: 61.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00865433
CHEMDIV-ZINC01322780