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


COMGENEX-ZINC06776539

 MMsINC code: MMs01208786
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1cc(ccc1)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C23H30N2O4/c1-5-29-23(27)19-9-7-11-24(15-19)22(26)21-16(2)12-17(3)25(21)14-18-8-6-10-20(13-18)28-4/h6,8,10,12-13,19H,5,7,9,11,14-15H2,1-4H3/t19-/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)=68.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.25155  SlogP: 3.84354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110108  Sterimol/B1: 4.29904  Sterimol/B2: 4.4715  Sterimol/B3: 4.50742
  Sterimol/B4: 8.35699  Sterimol/L: 16.3228 
 
 Surface and Volume Properties
  Accessible surface: 696.879  Positive charged surface: 490.209  Negative charged surface: 206.67  Volume: 400.625
  Hydrophobic surface: 604.097  Hydrophilic surface: 92.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.