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


ASINEX-ZINC00905699

 MMsINC code: MMs00214839
Type: Neutral
Formula: C24H23N5O2
SMILES:   O1CCN(CC1)c1ccc(cc1)C1=NNC(=Nc2c1cc(OC)cc2)c1ccncc1
InChI:   InChI=1/C24H23N5O2/c1-30-20-6-7-22-21(16-20)23(27-28-24(26-22)18-8-10-25-11-9-18)17-2-4-19(5-3-17)29-12-14-31-15-13-29/h2-11,16H,12-15H2,1H3,(H,26,28)

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)=219.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -4.88911  SlogP: 3.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777849  Sterimol/B1: 2.34709  Sterimol/B2: 3.24017  Sterimol/B3: 4.50089
  Sterimol/B4: 12.6607  Sterimol/L: 17.1294 
 
 Surface and Volume Properties
  Accessible surface: 691.014  Positive charged surface: 519.594  Negative charged surface: 171.42  Volume: 396.875
  Hydrophobic surface: 596.32  Hydrophilic surface: 94.694
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.