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ENAMINE-ZINC03349373

 MMsINC code: MMs01388564
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC(O)CNCC(C)c1ccccc1)c1ccccc1C(C)C
InChI:   InChI=1/C21H29NO2/c1-16(2)20-11-7-8-12-21(20)24-15-19(23)14-22-13-17(3)18-9-5-4-6-10-18/h4-12,16-17,19,22-23H,13-15H2,1-3H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.22171  SlogP: 3.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422085  Sterimol/B1: 2.40498  Sterimol/B2: 2.57167  Sterimol/B3: 4.83861
  Sterimol/B4: 7.2916  Sterimol/L: 19.4638 
 
 Surface and Volume Properties
  Accessible surface: 666.179  Positive charged surface: 446.432  Negative charged surface: 219.748  Volume: 356.5
  Hydrophobic surface: 556.219  Hydrophilic surface: 109.96
 
 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


MMs01388565
ENAMINE-ZINC03349373