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


COMGENEX-ZINC06835261

 MMsINC code: MMs01214115
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H29FN2O3/c1-17-9-8-14-25(15-17)28(24(30)20-12-6-7-13-21(20)26)22(16-31-25)23(29)27-18(2)19-10-4-3-5-11-19/h3-7,10-13,17-18,22H,8-9,14-16H2,1-2H3,(H,27,29)/t17-,18+,22+,25-/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)=382.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -6.32148  SlogP: 4.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942587  Sterimol/B1: 2.19524  Sterimol/B2: 2.3668  Sterimol/B3: 6.4217
  Sterimol/B4: 8.38878  Sterimol/L: 17.4165 
 
 Surface and Volume Properties
  Accessible surface: 665.961  Positive charged surface: 418.699  Negative charged surface: 247.262  Volume: 403.5
  Hydrophobic surface: 587.283  Hydrophilic surface: 78.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.