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


COMGENEX-ZINC04760537

 MMsINC code: MMs01158310
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(C)c1ccc(cc1C)-c1c2c(cncc2)c(cc1)CNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-4-23(20-8-6-5-7-9-20)28(31)30-17-22-10-12-24(25-14-15-29-18-26(22)25)21-11-13-27(32-3)19(2)16-21/h5-16,18,23H,4,17H2,1-3H3,(H,30,31)/t23-/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)=125.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.33434  SlogP: 6.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539117  Sterimol/B1: 2.49874  Sterimol/B2: 2.86108  Sterimol/B3: 5.75794
  Sterimol/B4: 7.20268  Sterimol/L: 22.1598 
 
 Surface and Volume Properties
  Accessible surface: 745.093  Positive charged surface: 494.547  Negative charged surface: 237.132  Volume: 431.5
  Hydrophobic surface: 666.234  Hydrophilic surface: 78.859
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.