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


CHEMDIV-ZINC00087377

 MMsINC code: MMs00831713
Type: Neutral
Formula: C20H22N4O
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)C
InChI:   InChI=1/C20H22N4O/c1-15-16-7-3-4-8-17(16)20(22-21-15)24-13-11-23(12-14-24)18-9-5-6-10-19(18)25-2/h3-10H,11-14H2,1-2H3

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)=221.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.47047  SlogP: 3.27342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387121  Sterimol/B1: 2.89928  Sterimol/B2: 3.56548  Sterimol/B3: 3.59977
  Sterimol/B4: 7.40895  Sterimol/L: 16.5356 
 
 Surface and Volume Properties
  Accessible surface: 594.032  Positive charged surface: 409.63  Negative charged surface: 176.424  Volume: 333.375
  Hydrophobic surface: 538.031  Hydrophilic surface: 56.001
 
 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.