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


PUBCHEM-ZINC06423212

MMsINC code: MMs03723325

Type: Neutral
Formula: C20H18N4O
SMILES:   OCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H18N4O/c25-12-11-21-19-18-17(15-7-3-1-4-8-15)13-24(20(18)23-14-22-19)16-9-5-2-6-10-16/h1-10,13-14,25H,11-12H2,(H,21,22,23)

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)=92.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -5.86413  SlogP: 3.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568945  Sterimol/B1: 2.48396  Sterimol/B2: 3.10444  Sterimol/B3: 3.40396
  Sterimol/B4: 9.10058  Sterimol/L: 15.9753 
 
 Surface and Volume Properties
  Accessible surface: 578.964  Positive charged surface: 378.221  Negative charged surface: 196.121  Volume: 325.125
  Hydrophobic surface: 469.932  Hydrophilic surface: 109.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.