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


CHEMDIV-ZINC04971927

 MMsINC code: MMs00976654
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1C)C)c1cc(ccc1)CC
InChI:   InChI=1/C21H20N4O/c1-4-16-9-7-10-17(12-16)24-15(3)23-20-18(21(24)26)13-22-25(20)19-11-6-5-8-14(19)2/h5-13H,4H2,1-3H3

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)=123.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.53146  SlogP: 4.45339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771419  Sterimol/B1: 2.59197  Sterimol/B2: 3.43033  Sterimol/B3: 5.59998
  Sterimol/B4: 6.45342  Sterimol/L: 16.8602 
 
 Surface and Volume Properties
  Accessible surface: 604.435  Positive charged surface: 364.809  Negative charged surface: 239.627  Volume: 342
  Hydrophobic surface: 528.592  Hydrophilic surface: 75.843
 
 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.