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


CHEMBLOCK-ZINC00467936

 MMsINC code: MMs00504760
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C1N=C(N(CCCn2ccnc2)C(C)=C1c1ccccc1)C
InChI:   InChI=1/C18H20N4O/c1-14-17(16-7-4-3-5-8-16)18(23)20-15(2)22(14)11-6-10-21-12-9-19-13-21/h3-5,7-9,12-13H,6,10-11H2,1-2H3

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)=66.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.14596  SlogP: 3.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775874  Sterimol/B1: 2.53332  Sterimol/B2: 3.80251  Sterimol/B3: 4.65791
  Sterimol/B4: 6.47737  Sterimol/L: 16.2411 
 
 Surface and Volume Properties
  Accessible surface: 557.42  Positive charged surface: 360.23  Negative charged surface: 197.19  Volume: 311.5
  Hydrophobic surface: 451.539  Hydrophilic surface: 105.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.