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


COMGENEX-ZINC04607985

 MMsINC code: MMs01152072
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)CCCCC)cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C25H33N3O2/c1-3-4-5-9-24(29)26-22-10-12-23(13-11-22)27-14-16-28(17-15-27)25(30)19-21-8-6-7-20(2)18-21/h6-8,10-13,18H,3-5,9,14-17,19H2,1-2H3,(H,26,29)

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)=156.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.78788  SlogP: 4.40509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295618  Sterimol/B1: 2.44875  Sterimol/B2: 3.91041  Sterimol/B3: 4.10714
  Sterimol/B4: 6.63965  Sterimol/L: 25.4908 
 
 Surface and Volume Properties
  Accessible surface: 775.925  Positive charged surface: 552.534  Negative charged surface: 223.391  Volume: 424.75
  Hydrophobic surface: 671.497  Hydrophilic surface: 104.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.