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PUBCHEM-ZINC01530690

 MMsINC code: MMs02813374
Type: Neutral
Formula: C26H29NO
SMILES:   O(CCN(C)C)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.524 g/mol  logS: -6.83044  SlogP: 5.81339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755736  Sterimol/B1: 2.41796  Sterimol/B2: 3.05565  Sterimol/B3: 5.18422
  Sterimol/B4: 9.37802  Sterimol/L: 19.2259 
 
 Surface and Volume Properties
  Accessible surface: 685.427  Positive charged surface: 495.12  Negative charged surface: 190.307  Volume: 404.75
  Hydrophobic surface: 657.999  Hydrophilic surface: 27.428
 
 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


MMs02813375
PUBCHEM-ZINC01530690