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ENAMINE-ZINC02660211

 MMsINC code: MMs01281655
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CNCCCC
InChI:   InChI=1/C21H29NO2/c1-3-4-14-22-15-19(23)16-24-21(18-11-6-5-7-12-18)20-13-9-8-10-17(20)2/h5-13,19,21-23H,3-4,14-16H2,1-2H3/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.3515  SlogP: 3.94712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735889  Sterimol/B1: 3.95237  Sterimol/B2: 4.54678  Sterimol/B3: 4.82813
  Sterimol/B4: 6.52117  Sterimol/L: 18.9479 
 
 Surface and Volume Properties
  Accessible surface: 660.48  Positive charged surface: 449.82  Negative charged surface: 210.66  Volume: 357.25
  Hydrophobic surface: 576.956  Hydrophilic surface: 83.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01281656
ENAMINE-ZINC02660211