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


CHEMDIV-ZINC06802896

 MMsINC code: MMs01030002
Type: Neutral
Formula: C23H24N4O3
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCN(CC2)c2cc(OC)ccc2)-c2c1cccc2
InChI:   InChI=1/C23H24N4O3/c1-29-19-6-4-5-18(13-19)25-9-11-26(12-10-25)22(28)15-27-23-17(14-24-27)16-30-21-8-3-2-7-20(21)23/h2-8,13-14H,9-12,15-16H2,1H3

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)=183.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.27044  SlogP: 3.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711753  Sterimol/B1: 2.38717  Sterimol/B2: 5.14825  Sterimol/B3: 5.47566
  Sterimol/B4: 5.85796  Sterimol/L: 18.966 
 
 Surface and Volume Properties
  Accessible surface: 660.319  Positive charged surface: 472.365  Negative charged surface: 187.955  Volume: 383.375
  Hydrophobic surface: 569.926  Hydrophilic surface: 90.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.