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


COMGENEX-ZINC04506239

 MMsINC code: MMs01142713
Type: Neutral
Formula: C28H26N2O2
SMILES:   O(C)c1ccc(cc1C)-c1c2c(cncc2)c(cc1)CNC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C28H26N2O2/c1-18-14-20(9-11-27(18)32-2)22-10-8-21(26-17-29-13-12-23(22)26)16-30-28(31)25-15-24(25)19-6-4-3-5-7-19/h3-14,17,24-25H,15-16H2,1-2H3,(H,30,31)/t24-,25+/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)=118.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -6.599  SlogP: 5.90512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773814  Sterimol/B1: 2.52048  Sterimol/B2: 3.31493  Sterimol/B3: 6.10183
  Sterimol/B4: 7.75295  Sterimol/L: 21.727 
 
 Surface and Volume Properties
  Accessible surface: 745.654  Positive charged surface: 482.665  Negative charged surface: 250.885  Volume: 427
  Hydrophobic surface: 660.678  Hydrophilic surface: 84.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.