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PUBCHEM-ZINC06564703

 MMsINC code: MMs03799137
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(Cc1cc(ccc1)C)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C27H25N3O2/c1-4-31-26-15-20(9-11-25(26)32-17-21-7-5-6-18(2)12-21)14-22(16-28)27-29-23-10-8-19(3)13-24(23)30-27/h5-15H,4,17H2,1-3H3,(H,29,30)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.41435  SlogP: 6.48802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121547  Sterimol/B1: 2.19488  Sterimol/B2: 2.3993  Sterimol/B3: 6.60053
  Sterimol/B4: 11.5883  Sterimol/L: 16.9556 
 
 Surface and Volume Properties
  Accessible surface: 766.109  Positive charged surface: 468.449  Negative charged surface: 297.66  Volume: 424.75
  Hydrophobic surface: 632.269  Hydrophilic surface: 133.84
 
 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.