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ENAMINE-ZINC04342268

 MMsINC code: MMs01538805
Type: Neutral
Formula: C25H21N3O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H21N3O2/c1-29-24-16-19(11-12-23(24)30-14-13-18-7-3-2-4-8-18)15-20(17-26)25-27-21-9-5-6-10-22(21)28-25/h2-12,15-16H,13-14H2,1H3,(H,27,28)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.20077  SlogP: 5.25715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297188  Sterimol/B1: 2.41568  Sterimol/B2: 3.26312  Sterimol/B3: 4.37452
  Sterimol/B4: 9.93514  Sterimol/L: 21.1718 
 
 Surface and Volume Properties
  Accessible surface: 721.132  Positive charged surface: 436.17  Negative charged surface: 284.962  Volume: 390.125
  Hydrophobic surface: 616.65  Hydrophilic surface: 104.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.