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


AURORAFEINCHEMIE-ZINC04044806

 MMsINC code: MMs00464371
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1N(\N=C\c2cc(ccc2)C)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2
InChI:   InChI=1/C22H20N4O2/c1-14-5-4-6-15(9-14)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-7-2-3-8-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m1/s1

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)=137.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -4.74819  SlogP: 2.87229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277594  Sterimol/B1: 2.309  Sterimol/B2: 4.47944  Sterimol/B3: 4.72624
  Sterimol/B4: 5.29497  Sterimol/L: 20.3868 
 
 Surface and Volume Properties
  Accessible surface: 634.764  Positive charged surface: 387.355  Negative charged surface: 242.666  Volume: 352.625
  Hydrophobic surface: 501.596  Hydrophilic surface: 133.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.