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ENAMINE-ZINC05525318

 MMsINC code: MMs01620331
Type: Neutral
Formula: C21H19N5O2
SMILES:   O1CCN(CC1)c1nnc(n1-c1ccccc1)/C(=C\c1ccc(O)cc1)/C#N
InChI:   InChI=1/C21H19N5O2/c22-15-17(14-16-6-8-19(27)9-7-16)20-23-24-21(25-10-12-28-13-11-25)26(20)18-4-2-1-3-5-18/h1-9,14,27H,10-13H2/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -4.62599  SlogP: 2.87368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554084  Sterimol/B1: 2.56135  Sterimol/B2: 3.4666  Sterimol/B3: 3.60787
  Sterimol/B4: 8.05814  Sterimol/L: 17.5162 
 
 Surface and Volume Properties
  Accessible surface: 612.451  Positive charged surface: 398.924  Negative charged surface: 213.527  Volume: 351.5
  Hydrophobic surface: 473.522  Hydrophilic surface: 138.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.