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


PUBCHEM-ZINC04382299

 MMsINC code: MMs03118193
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1ccc(cc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3/c1-14-3-7-16(8-4-14)23-22(28)26-12-11-19-18(13-26)21(27)25-20(24-19)15-5-9-17(29-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,25,27)

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)=65.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.02961  SlogP: 3.07192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345894  Sterimol/B1: 2.45766  Sterimol/B2: 3.44705  Sterimol/B3: 5.25809
  Sterimol/B4: 5.32906  Sterimol/L: 22.7156 
 
 Surface and Volume Properties
  Accessible surface: 673.988  Positive charged surface: 447.562  Negative charged surface: 226.426  Volume: 368.25
  Hydrophobic surface: 553.138  Hydrophilic surface: 120.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.