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PUBCHEM-ZINC05572811

 MMsINC code: MMs03310628
Type: Neutral
Formula: C28H33NO2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=C(\C)/c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C28H33NO2/c1-4-29(5-2)19-20-30-27-17-13-26(14-18-27)23(3)21-24-11-15-28(16-12-24)31-22-25-9-7-6-8-10-25/h6-18,21H,4-5,19-20,22H2,1-3H3/b23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -7.01043  SlogP: 6.8131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228377  Sterimol/B1: 2.26085  Sterimol/B2: 2.71163  Sterimol/B3: 4.82859
  Sterimol/B4: 5.65403  Sterimol/L: 26.4275 
 
 Surface and Volume Properties
  Accessible surface: 794.409  Positive charged surface: 515.04  Negative charged surface: 279.369  Volume: 445.625
  Hydrophobic surface: 736.817  Hydrophilic surface: 57.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03310629
PUBCHEM-ZINC05572811