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


IFLAB-ZINC04518746

 MMsINC code: MMs02057994
Type: Neutral
Formula: C22H21N5O4
SMILES:   O(CC)c1ccccc1-c1nc(c2NC(=O)N(c2n1)c1ccc(OCC)cc1)C(=O)N
InChI:   InChI=1/C22H21N5O4/c1-3-30-14-11-9-13(10-12-14)27-21-18(25-22(27)29)17(19(23)28)24-20(26-21)15-7-5-6-8-16(15)31-4-2/h5-12H,3-4H2,1-2H3,(H2,23,28)(H,25,29)

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)=112.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.441 g/mol  logS: -6.38442  SlogP: 3.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607146  Sterimol/B1: 2.37656  Sterimol/B2: 2.38481  Sterimol/B3: 4.84599
  Sterimol/B4: 8.11759  Sterimol/L: 18.8455 
 
 Surface and Volume Properties
  Accessible surface: 663.088  Positive charged surface: 418.209  Negative charged surface: 239.569  Volume: 384.125
  Hydrophobic surface: 442.202  Hydrophilic surface: 220.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.