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


COMGENEX-ZINC06676648

 MMsINC code: MMs01179026
Type: Neutral
Formula: C24H25NO3
SMILES:   o1cccc1CN(C(=O)c1cc2CCOc2cc1)C(CCc1ccccc1)C
InChI:   InChI=1/C24H25NO3/c1-18(9-10-19-6-3-2-4-7-19)25(17-22-8-5-14-27-22)24(26)21-11-12-23-20(16-21)13-15-28-23/h2-8,11-12,14,16,18H,9-10,13,15,17H2,1H3/t18-/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)=129.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.53709  SlogP: 5.14454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139852  Sterimol/B1: 3.01157  Sterimol/B2: 4.50996  Sterimol/B3: 5.94431
  Sterimol/B4: 8.25155  Sterimol/L: 16.0518 
 
 Surface and Volume Properties
  Accessible surface: 647.162  Positive charged surface: 389.609  Negative charged surface: 257.552  Volume: 374.25
  Hydrophobic surface: 584.835  Hydrophilic surface: 62.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.