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


ENAMINE-ZINC03571635

 MMsINC code: MMs01514087
Type: Neutral
Formula: C24H26FN2O3+
SMILES:   Fc1ccc(NC(=O)C([NH+](Cc2cccc(OC)c2OC)C)c2ccccc2)cc1
InChI:   InChI=1/C24H25FN2O3/c1-27(16-18-10-7-11-21(29-2)23(18)30-3)22(17-8-5-4-6-9-17)24(28)26-20-14-12-19(25)13-15-20/h4-15,22H,16H2,1-3H3,(H,26,28)/p+1/t22-/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)=103.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.481 g/mol  logS: -5.39201  SlogP: 3.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124029  Sterimol/B1: 3.24955  Sterimol/B2: 4.35293  Sterimol/B3: 5.55328
  Sterimol/B4: 8.61066  Sterimol/L: 18.8479 
 
 Surface and Volume Properties
  Accessible surface: 706.689  Positive charged surface: 474.867  Negative charged surface: 231.823  Volume: 407.75
  Hydrophobic surface: 659.702  Hydrophilic surface: 46.987
 
 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


MMs01514088
ENAMINE-ZINC03571635