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


ENAMINE-ZINC06785314

 MMsINC code: MMs01696207
Type: Tautomer
Formula: C23H24N4O3
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(=O)CCN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c28-21-9-5-4-8-20(21)23(30)18-16-24-27(17-18)22(29)10-11-25-12-14-26(15-13-25)19-6-2-1-3-7-19/h1-9,16-17,28H,10-15H2

Download   format file 
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)=179.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.4635  SlogP: 2.6722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367513  Sterimol/B1: 2.67169  Sterimol/B2: 3.55198  Sterimol/B3: 4.18295
  Sterimol/B4: 6.63657  Sterimol/L: 21.8126 
 
 Surface and Volume Properties
  Accessible surface: 703.37  Positive charged surface: 448.444  Negative charged surface: 254.926  Volume: 390.375
  Hydrophobic surface: 548.126  Hydrophilic surface: 155.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01696206
ENAMINE-ZINC06785314