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


COMGENEX-ZINC06705592

 MMsINC code: MMs01189223
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H26N2O2/c1-28-18-24(22-10-6-7-11-25(22)28)23(20-12-14-21(30-2)15-13-20)16-26(29)27-17-19-8-4-3-5-9-19/h3-15,18,23H,16-17H2,1-2H3,(H,27,29)/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)=94.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.11905  SlogP: 5.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170809  Sterimol/B1: 2.16978  Sterimol/B2: 4.8837  Sterimol/B3: 7.44869
  Sterimol/B4: 8.85516  Sterimol/L: 17.9506 
 
 Surface and Volume Properties
  Accessible surface: 720.541  Positive charged surface: 483.527  Negative charged surface: 234.218  Volume: 407.875
  Hydrophobic surface: 669.22  Hydrophilic surface: 51.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.