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PUBCHEM-ZINC05572816

 MMsINC code: MMs03310632
Type: Neutral
Formula: C26H29NO
SMILES:   O(CCN(CC)CC)c1ccc(cc1)\C(=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H29NO/c1-3-27(4-2)19-20-28-25-17-15-24(16-18-25)26(23-13-9-6-10-14-23)21-22-11-7-5-8-12-22/h5-18,21H,3-4,19-20H2,1-2H3/b26-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.524 g/mol  logS: -6.63924  SlogP: 5.81339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599994  Sterimol/B1: 2.41235  Sterimol/B2: 4.47166  Sterimol/B3: 5.33725
  Sterimol/B4: 5.98398  Sterimol/L: 20.0441 
 
 Surface and Volume Properties
  Accessible surface: 701.898  Positive charged surface: 465.863  Negative charged surface: 236.035  Volume: 403.625
  Hydrophobic surface: 654.662  Hydrophilic surface: 47.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03310633
PUBCHEM-ZINC05572816