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


COMGENEX-ZINC00692787

 MMsINC code: MMs01124823
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NC1CCCCC1)c1ncc(nc1)C
InChI:   InChI=1/C22H28N4O2/c1-17-14-24-20(15-23-17)22(28)26(16-18-8-4-2-5-9-18)13-12-21(27)25-19-10-6-3-7-11-19/h2,4-5,8-9,14-15,19H,3,6-7,10-13,16H2,1H3,(H,25,27)

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)=97.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -2.66858  SlogP: 3.53282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078398  Sterimol/B1: 2.35358  Sterimol/B2: 3.17985  Sterimol/B3: 4.4825
  Sterimol/B4: 10.3037  Sterimol/L: 17.8602 
 
 Surface and Volume Properties
  Accessible surface: 672.677  Positive charged surface: 479.17  Negative charged surface: 193.507  Volume: 384.625
  Hydrophobic surface: 588.952  Hydrophilic surface: 83.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.