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


COMGENEX-ZINC06683416

 MMsINC code: MMs01181581
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(N(CC1CCC=CC1)Cc1cccnc1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C24H28N2O/c27-24(23-13-12-21-10-4-5-11-22(21)15-23)26(17-19-7-2-1-3-8-19)18-20-9-6-14-25-16-20/h1-2,4-6,9-11,14,16,19,23H,3,7-8,12-13,15,17-18H2/t19-,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)=65.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -3.46187  SlogP: 4.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205554  Sterimol/B1: 3.07764  Sterimol/B2: 5.30649  Sterimol/B3: 6.72625
  Sterimol/B4: 7.6364  Sterimol/L: 14.0555 
 
 Surface and Volume Properties
  Accessible surface: 629.411  Positive charged surface: 428.444  Negative charged surface: 200.967  Volume: 376
  Hydrophobic surface: 561.035  Hydrophilic surface: 68.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.