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


PUBCHEM-ZINC03643881

 MMsINC code: MMs03032342
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(CC)C(=O)Nc1ccc(nc1N)NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-2-28-22(27)25-18-13-14-20(26-21(18)23)24-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-14,19H,2,15H2,1H3,(H,25,27)(H3,23,24,26)/t19-/m0/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)=78.2056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.46999  SlogP: 4.72357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122805  Sterimol/B1: 3.69787  Sterimol/B2: 5.57276  Sterimol/B3: 5.99207
  Sterimol/B4: 7.73206  Sterimol/L: 16.9 
 
 Surface and Volume Properties
  Accessible surface: 689.25  Positive charged surface: 439.944  Negative charged surface: 249.306  Volume: 375
  Hydrophobic surface: 518.819  Hydrophilic surface: 170.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.