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


IFLAB-ZINC04369408

 MMsINC code: MMs02048339
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccccc1)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C23H26N2O4/c1-2-3-7-17-10-12-20(13-11-17)25-15-18(14-22(25)27)23(28)29-16-21(26)24-19-8-5-4-6-9-19/h4-6,8-13,18H,2-3,7,14-16H2,1H3,(H,24,26)/t18-/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)=81.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.6924  SlogP: 3.56397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260018  Sterimol/B1: 2.41902  Sterimol/B2: 3.08799  Sterimol/B3: 4.37241
  Sterimol/B4: 5.5155  Sterimol/L: 25.219 
 
 Surface and Volume Properties
  Accessible surface: 729.442  Positive charged surface: 471.307  Negative charged surface: 258.135  Volume: 390
  Hydrophobic surface: 588.729  Hydrophilic surface: 140.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.