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PUBCHEM-ZINC06019911

 MMsINC code: MMs03495081
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)=104.527 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: 0.0811561  Sterimol/B1: 2.45306  Sterimol/B2: 2.69986  Sterimol/B3: 4.61791
  Sterimol/B4: 9.95866  Sterimol/L: 19.3471 
 
 Surface and Volume Properties
  Accessible surface: 700.994  Positive charged surface: 511.695  Negative charged surface: 189.298  Volume: 421.375
  Hydrophobic surface: 599.659  Hydrophilic surface: 101.335
 
 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:


MMs03495080
PUBCHEM-ZINC06019911