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


COMGENEX-ZINC04753480

 MMsINC code: MMs01157827
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c(ccc1CN(Cc1ccccc1C)Cc1ccccc1)C(=O)NCc1occc1
InChI:   InChI=1/C26H26N2O3/c1-20-8-5-6-11-22(20)18-28(17-21-9-3-2-4-10-21)19-24-13-14-25(31-24)26(29)27-16-23-12-7-15-30-23/h2-15H,16-19H2,1H3,(H,27,29)

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)=84.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.83614  SlogP: 6.37902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289193  Sterimol/B1: 3.04343  Sterimol/B2: 4.60281  Sterimol/B3: 5.96379
  Sterimol/B4: 9.21127  Sterimol/L: 16.0199 
 
 Surface and Volume Properties
  Accessible surface: 719.452  Positive charged surface: 422.27  Negative charged surface: 297.182  Volume: 416.875
  Hydrophobic surface: 634.045  Hydrophilic surface: 85.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01157828
COMGENEX-ZINC04753480