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


CHEMBLOCK-ZINC04625985

 MMsINC code: MMs00565865
Type: Neutral
Formula: C25H34N4O2
SMILES:   O(CC)c1cc(ccc1OCC)CNc1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C25H34N4O2/c1-3-30-23-13-12-20(18-24(23)31-4-2)19-26-25-27-21-10-6-7-11-22(21)29(25)17-16-28-14-8-5-9-15-28/h6-7,10-13,18H,3-5,8-9,14-17,19H2,1-2H3,(H,26,27)

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)=68.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -5.27191  SlogP: 5.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178262  Sterimol/B1: 2.46601  Sterimol/B2: 7.02847  Sterimol/B3: 7.32419
  Sterimol/B4: 8.39242  Sterimol/L: 18.5566 
 
 Surface and Volume Properties
  Accessible surface: 789.212  Positive charged surface: 585.965  Negative charged surface: 203.247  Volume: 436.5
  Hydrophobic surface: 695.795  Hydrophilic surface: 93.417
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00565866
CHEMBLOCK-ZINC04625985