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ENAMINE-ZINC05525098

 MMsINC code: MMs01620261
Type: Neutral
Formula: C22H21N5O3
SMILES:   O1CCN(CC1)c1nnc(n1-c1ccccc1)/C(=C/c1cc(OC)c(O)cc1)/C#N
InChI:   InChI=1/C22H21N5O3/c1-29-20-14-16(7-8-19(20)28)13-17(15-23)21-24-25-22(26-9-11-30-12-10-26)27(21)18-5-3-2-4-6-18/h2-8,13-14,28H,9-12H2,1H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.67637  SlogP: 2.88228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056307  Sterimol/B1: 2.46016  Sterimol/B2: 3.29751  Sterimol/B3: 4.46508
  Sterimol/B4: 8.41729  Sterimol/L: 17.4993 
 
 Surface and Volume Properties
  Accessible surface: 649.89  Positive charged surface: 456.599  Negative charged surface: 193.29  Volume: 377.5
  Hydrophobic surface: 503.409  Hydrophilic surface: 146.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.