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


COMGENEX-ZINC04417856

 MMsINC code: MMs01137558
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)c2ccccc2C)ccc1N1CCC(CC1)C)C
InChI:   InChI=1/C25H33N3O3/c1-18-11-14-28(15-12-18)23-10-9-20(17-22(23)24(29)26-13-6-16-31-3)27-25(30)21-8-5-4-7-19(21)2/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,26,29)(H,27,30)

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)=158.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.51611  SlogP: 4.24992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465386  Sterimol/B1: 2.65838  Sterimol/B2: 4.71647  Sterimol/B3: 6.15694
  Sterimol/B4: 9.84824  Sterimol/L: 19.3175 
 
 Surface and Volume Properties
  Accessible surface: 767.533  Positive charged surface: 568.593  Negative charged surface: 198.94  Volume: 433
  Hydrophobic surface: 676.665  Hydrophilic surface: 90.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.