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


ASINEX-ZINC05003370

 MMsINC code: MMs00432854
Type: Neutral
Formula: C26H32FN2O2+
SMILES:   Fc1ccc(cc1)-c1[n+](c2c(n1C)cccc2)CC(OC1CC(CCC1C(C)C)C)=O
InChI:   InChI=1/C26H32FN2O2/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3/q+1/t18-,21+,24+/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)=102.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.552 g/mol  logS: -8.17559  SlogP: 5.9015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725345  Sterimol/B1: 3.1018  Sterimol/B2: 3.17159  Sterimol/B3: 4.07361
  Sterimol/B4: 10.917  Sterimol/L: 14.4875 
 
 Surface and Volume Properties
  Accessible surface: 673.849  Positive charged surface: 439.433  Negative charged surface: 234.416  Volume: 427
  Hydrophobic surface: 562.448  Hydrophilic surface: 111.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.