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


COMGENEX-ZINC06771253

 MMsINC code: MMs01204220
Type: Neutral
Formula: C23H34N2O5
SMILES:   O1CC(N(C(=O)c2c(OC)cccc2OC)C12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C23H34N2O5/c1-6-16(3)24-21(26)17-14-30-23(12-8-9-15(2)13-23)25(17)22(27)20-18(28-4)10-7-11-19(20)29-5/h7,10-11,15-17H,6,8-9,12-14H2,1-5H3,(H,24,26)/t15-,16-,17+,23-/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)=104.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.534 g/mol  logS: -4.88834  SlogP: 3.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285916  Sterimol/B1: 3.36494  Sterimol/B2: 4.52973  Sterimol/B3: 6.65549
  Sterimol/B4: 9.15148  Sterimol/L: 14.5875 
 
 Surface and Volume Properties
  Accessible surface: 671.37  Positive charged surface: 520.853  Negative charged surface: 150.517  Volume: 417.75
  Hydrophobic surface: 576.722  Hydrophilic surface: 94.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.