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


PUBCHEM-ZINC05580065

 MMsINC code: MMs03313158
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C(=O)C1N(Cc2ccccc2)C(c2n(c3c(c2C1)cccc3)C)CCC(O)=O)C
InChI:   InChI=1/C24H26N2O4/c1-25-19-11-7-6-10-17(19)18-14-21(24(29)30-2)26(15-16-8-4-3-5-9-16)20(23(18)25)12-13-22(27)28/h3-11,20-21H,12-15H2,1-2H3,(H,27,28)/t20-,21+/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)=122.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -4.03263  SlogP: 4.40517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317036  Sterimol/B1: 3.20467  Sterimol/B2: 4.72456  Sterimol/B3: 6.22647
  Sterimol/B4: 9.43582  Sterimol/L: 14.4106 
 
 Surface and Volume Properties
  Accessible surface: 658.905  Positive charged surface: 418.996  Negative charged surface: 234.344  Volume: 388.75
  Hydrophobic surface: 531.1  Hydrophilic surface: 127.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.