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


PUBCHEM-ZINC06864848

 MMsINC code: MMs03883002
Type: Neutral
Formula: C20H20N4O3
SMILES:   OCC(NC(=O)c1ccncc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H20N4O3/c25-12-18(23-19(26)13-5-8-21-9-6-13)20(27)24-10-7-15-14-3-1-2-4-16(14)22-17(15)11-24/h1-6,8-9,18,22,25H,7,10-12H2,(H,23,26)/t18-/m1/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)=86.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -2.5315  SlogP: 1.50487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107714  Sterimol/B1: 2.50187  Sterimol/B2: 2.77069  Sterimol/B3: 5.25495
  Sterimol/B4: 7.20223  Sterimol/L: 18.2593 
 
 Surface and Volume Properties
  Accessible surface: 616.334  Positive charged surface: 417.461  Negative charged surface: 193.234  Volume: 341.875
  Hydrophobic surface: 456.422  Hydrophilic surface: 159.912
 
 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.