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


PUBCHEM-ZINC01494355

 MMsINC code: MMs02812305
Type: Neutral
Formula: C18H20N6O2
SMILES:   O1CCN(NC(=O)c2ccc(nc2Nc2cc3c([nH]nc3)cc2)C)CC1
InChI:   InChI=1/C18H20N6O2/c1-12-2-4-15(18(25)23-24-6-8-26-9-7-24)17(20-12)21-14-3-5-16-13(10-14)11-19-22-16/h2-5,10-11H,6-9H2,1H3,(H,19,22)(H,20,21)(H,23,25)

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)=115.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.398 g/mol  logS: -2.86491  SlogP: 1.98692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537456  Sterimol/B1: 2.33191  Sterimol/B2: 3.07853  Sterimol/B3: 4.08756
  Sterimol/B4: 9.86475  Sterimol/L: 16.8482 
 
 Surface and Volume Properties
  Accessible surface: 604.67  Positive charged surface: 434.574  Negative charged surface: 164.431  Volume: 331.75
  Hydrophobic surface: 485.314  Hydrophilic surface: 119.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.