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PUBCHEM-ZINC06026220

 MMsINC code: MMs03501118
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CCCC)c1cc(ccc1OC)C1N2C(C=Cc3c2cccc3)C(C#N)(C#N)C1C
InChI:   InChI=1/C26H27N3O2/c1-4-5-14-31-23-15-20(10-12-22(23)30-3)25-18(2)26(16-27,17-28)24-13-11-19-8-6-7-9-21(19)29(24)25/h6-13,15,18,24-25H,4-5,14H2,1-3H3/t18-,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.79153  SlogP: 5.59597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419777  Sterimol/B1: 4.308  Sterimol/B2: 5.73926  Sterimol/B3: 7.20606
  Sterimol/B4: 8.38083  Sterimol/L: 13.5741 
 
 Surface and Volume Properties
  Accessible surface: 651.175  Positive charged surface: 420.381  Negative charged surface: 230.794  Volume: 409.75
  Hydrophobic surface: 479.635  Hydrophilic surface: 171.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.