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PUBCHEM-ZINC06019913

 MMsINC code: MMs03495083
Type: Ionized
Formula: C26H30NO2+
SMILES:   O(CC[NH+](C)C)c1ccc(cc1)\C(=C(/C(O)C)\c1ccccc1)\c1ccccc1
InChI:   InChI=1/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.531 g/mol  logS: -5.46779  SlogP: 3.36709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098763  Sterimol/B1: 2.92806  Sterimol/B2: 4.43672  Sterimol/B3: 6.23187
  Sterimol/B4: 8.11544  Sterimol/L: 17.6012 
 
 Surface and Volume Properties
  Accessible surface: 708.213  Positive charged surface: 511.114  Negative charged surface: 197.099  Volume: 419.5
  Hydrophobic surface: 601.295  Hydrophilic surface: 106.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03495082
PUBCHEM-ZINC06019913