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


PUBCHEM-ZINC05091883

 MMsINC code: MMs03198509
Type: Neutral
Formula: C23H22N4O2
SMILES:   Oc1[nH]c2c(cccc2)c1N=NC(=O)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C23H22N4O2/c28-21(25-26-22-17-9-1-4-10-18(17)24-23(22)29)13-14-27-19-11-5-2-7-15(19)16-8-3-6-12-20(16)27/h1-2,4-5,7,9-11,24,29H,3,6,8,12-14H2/b26-25+

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)=80.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.02932  SlogP: 5.67394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061941  Sterimol/B1: 2.44842  Sterimol/B2: 5.53344  Sterimol/B3: 5.81029
  Sterimol/B4: 6.39538  Sterimol/L: 19.3147 
 
 Surface and Volume Properties
  Accessible surface: 680.309  Positive charged surface: 413.379  Negative charged surface: 255.258  Volume: 372.375
  Hydrophobic surface: 566.725  Hydrophilic surface: 113.584
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.