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


PUBCHEM-ZINC06079811

 MMsINC code: MMs03532399
Type: Tautomer
Formula: C22H20N4O4
SMILES:   Oc1cc(ccc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C22H20N4O4/c27-17-4-1-3-16(13-17)19-18(20(28)15-5-7-23-8-6-15)21(29)22(30)26(19)11-2-10-25-12-9-24-14-25/h1,3-9,12-14,18-19,27H,2,10-11H2/t18-,19+/m0/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)=81.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -2.63519  SlogP: 2.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989004  Sterimol/B1: 3.02392  Sterimol/B2: 4.03503  Sterimol/B3: 4.76839
  Sterimol/B4: 7.29124  Sterimol/L: 18.0263 
 
 Surface and Volume Properties
  Accessible surface: 645.235  Positive charged surface: 424.465  Negative charged surface: 220.77  Volume: 372.875
  Hydrophobic surface: 440.492  Hydrophilic surface: 204.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03532398
PUBCHEM-ZINC06079811