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PUBCHEM-ZINC05949024

 MMsINC code: MMs03456811
Type: Neutral
Formula: C26H24N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C\C1=Nc2c(cccc2)C(=O)N1C1CCCCC1
InChI:   InChI=1/C26H24N2O2/c29-24-16-14-18-8-4-5-11-20(18)21(24)15-17-25-27-23-13-7-6-12-22(23)26(30)28(25)19-9-2-1-3-10-19/h4-8,11-17,19,29H,1-3,9-10H2/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -7.34625  SlogP: 6.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120781  Sterimol/B1: 2.65839  Sterimol/B2: 6.13173  Sterimol/B3: 6.33495
  Sterimol/B4: 7.642  Sterimol/L: 15.5396 
 
 Surface and Volume Properties
  Accessible surface: 672.112  Positive charged surface: 420.391  Negative charged surface: 242.141  Volume: 390.5
  Hydrophobic surface: 604.674  Hydrophilic surface: 67.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.