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PUBCHEM-ZINC05667466

 MMsINC code: MMs03340625
Type: Neutral
Formula: C23H18N4O
SMILES:   Oc1ccc(cc1)\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O/c28-20-13-11-17(12-14-20)16-24-27-23-25-21(18-7-3-1-4-8-18)15-22(26-23)19-9-5-2-6-10-19/h1-16,28H,(H,25,26,27)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.93992  SlogP: 4.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000764942  Sterimol/B1: 2.14778  Sterimol/B2: 2.1598  Sterimol/B3: 2.55169
  Sterimol/B4: 11.1966  Sterimol/L: 19.0382 
 
 Surface and Volume Properties
  Accessible surface: 669.434  Positive charged surface: 352.937  Negative charged surface: 305.426  Volume: 360.875
  Hydrophobic surface: 531.857  Hydrophilic surface: 137.577
 
 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
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Ions/Tautomers related molecules: no related molecules available.