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


COMGENEX-ZINC06833554

 MMsINC code: MMs01212865
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N2O4/c1-18-11-13-25(14-12-18)27(24(29)20-9-6-10-21(15-20)30-2)22(17-31-25)23(28)26-16-19-7-4-3-5-8-19/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,26,28)/t18-,22-,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)=290.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.74967  SlogP: 4.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742829  Sterimol/B1: 3.48201  Sterimol/B2: 3.96713  Sterimol/B3: 6.46839
  Sterimol/B4: 6.81244  Sterimol/L: 17.2383 
 
 Surface and Volume Properties
  Accessible surface: 656.256  Positive charged surface: 458.654  Negative charged surface: 197.602  Volume: 408.875
  Hydrophobic surface: 584.463  Hydrophilic surface: 71.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.