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PUBCHEM-ZINC04390898

 MMsINC code: MMs03118386
Type: Neutral
Formula: C20H18N4O2
SMILES:   Oc1ccccc1/C(=N/NC(=O)c1n[nH]c-2c1CCc1c-2cccc1)/C
InChI:   InChI=1/C20H18N4O2/c1-12(14-7-4-5-9-17(14)25)21-24-20(26)19-16-11-10-13-6-2-3-8-15(13)18(16)22-23-19/h2-9,25H,10-11H2,1H3,(H,22,23)(H,24,26)/b21-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.99885  SlogP: 3.03484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387986  Sterimol/B1: 2.40989  Sterimol/B2: 3.51132  Sterimol/B3: 4.07314
  Sterimol/B4: 7.69918  Sterimol/L: 16.8781 
 
 Surface and Volume Properties
  Accessible surface: 609.567  Positive charged surface: 370.498  Negative charged surface: 239.069  Volume: 326
  Hydrophobic surface: 458.165  Hydrophilic surface: 151.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.