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


ENAMINE-ZINC03444739

 MMsINC code: MMs01446545
Type: Ionized
Formula: C23H33N2O4+
SMILES:   O(C)c1cc(ccc1OC)C([NH+](C)C)CNC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C23H32N2O4/c1-6-7-14-29-19-11-8-17(9-12-19)23(26)24-16-20(25(2)3)18-10-13-21(27-4)22(15-18)28-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H,24,26)/p+1/t20-/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)=98.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -4.36775  SlogP: 2.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122355  Sterimol/B1: 3.88545  Sterimol/B2: 5.05201  Sterimol/B3: 5.45991
  Sterimol/B4: 6.45683  Sterimol/L: 19.6748 
 
 Surface and Volume Properties
  Accessible surface: 746.565  Positive charged surface: 611.07  Negative charged surface: 135.495  Volume: 418.875
  Hydrophobic surface: 621.258  Hydrophilic surface: 125.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01446544
ENAMINE-ZINC03444739