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


PUBCHEM-ZINC00987538

 MMsINC code: MMs02750219
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OCc2ccccc2)cc1)CC
InChI:   InChI=1/C22H20N4O2/c1-2-18-20-19(17(12-23)21(24)28-22(20)26-25-18)15-8-10-16(11-9-15)27-13-14-6-4-3-5-7-14/h3-11,19H,2,13,24H2,1H3,(H,25,26)/t19-/m1/s1

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)=89.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.36819  SlogP: 4.03565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938392  Sterimol/B1: 2.19545  Sterimol/B2: 4.07959  Sterimol/B3: 4.64268
  Sterimol/B4: 8.66652  Sterimol/L: 16.6234 
 
 Surface and Volume Properties
  Accessible surface: 632.251  Positive charged surface: 382.901  Negative charged surface: 249.35  Volume: 358.25
  Hydrophobic surface: 431.75  Hydrophilic surface: 200.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.