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PUBCHEM-ZINC06019911

 MMsINC code: MMs03495080
Type: Neutral
Formula: C26H29NO2
SMILES:   O(CCN(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/b26-25+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.49218  SlogP: 4.78419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750039  Sterimol/B1: 2.46664  Sterimol/B2: 3.19824  Sterimol/B3: 4.67769
  Sterimol/B4: 9.63474  Sterimol/L: 19.2576 
 
 Surface and Volume Properties
  Accessible surface: 698.495  Positive charged surface: 496.269  Negative charged surface: 202.227  Volume: 411.25
  Hydrophobic surface: 636.782  Hydrophilic surface: 61.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03495081
PUBCHEM-ZINC06019911