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PUBCHEM-ZINC02528512

 MMsINC code: MMs02893918
Type: Neutral
Formula: C26H29NO2
SMILES:   O(CCN(C)C)c1ccc(cc1)\C(=C(/CCO)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H29NO2/c1-27(2)18-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-19-28)21-9-5-3-6-10-21/h3-16,28H,17-20H2,1-2H3/b26-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.36034  SlogP: 4.78579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107443  Sterimol/B1: 2.60289  Sterimol/B2: 5.24608  Sterimol/B3: 5.47299
  Sterimol/B4: 8.42978  Sterimol/L: 17.5376 
 
 Surface and Volume Properties
  Accessible surface: 702.802  Positive charged surface: 509.74  Negative charged surface: 193.061  Volume: 412.625
  Hydrophobic surface: 643.474  Hydrophilic surface: 59.328
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02893919
PUBCHEM-ZINC02528512