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


IFLAB-ZINC04086851

 MMsINC code: MMs02014623
Type: Neutral
Formula: C23H27N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccc(cc1)C)CCCCC2
InChI:   InChI=1/C23H27N2O3/c1-17-6-9-19(10-7-17)24-16-23(26,25-12-4-2-3-5-22(24)25)18-8-11-20-21(15-18)28-14-13-27-20/h6-11,15,26H,2-5,12-14,16H2,1H3/q+1/t23-/m1/s1

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)=143.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.57512  SlogP: 3.85512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105983  Sterimol/B1: 2.46437  Sterimol/B2: 3.77125  Sterimol/B3: 4.70936
  Sterimol/B4: 9.49893  Sterimol/L: 17.3545 
 
 Surface and Volume Properties
  Accessible surface: 632.119  Positive charged surface: 459.43  Negative charged surface: 172.689  Volume: 374.875
  Hydrophobic surface: 568.852  Hydrophilic surface: 63.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.