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


PUBCHEM-ZINC05416532

 MMsINC code: MMs03262202
Type: Neutral
Formula: C19H22N6O2
SMILES:   O=C(Nc1ccccc1)N1N=C(CC1(NNC(=O)Nc1ccccc1)C)C
InChI:   InChI=1/C19H22N6O2/c1-14-13-19(2,24-22-17(26)20-15-9-5-3-6-10-15)25(23-14)18(27)21-16-11-7-4-8-12-16/h3-12,24H,13H2,1-2H3,(H,21,27)(H2,20,22,26)/t19-/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)=98.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.425 g/mol  logS: -3.81647  SlogP: 3.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995387  Sterimol/B1: 2.34335  Sterimol/B2: 2.36821  Sterimol/B3: 5.91879
  Sterimol/B4: 10.805  Sterimol/L: 17.8295 
 
 Surface and Volume Properties
  Accessible surface: 657.353  Positive charged surface: 397.398  Negative charged surface: 259.954  Volume: 349.625
  Hydrophobic surface: 527.218  Hydrophilic surface: 130.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.