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ENAMINE-ZINC05578637

 MMsINC code: MMs01625477
Type: Neutral
Formula: C19H25NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C19H25NO2/c1-14-9-15(2)11-19(10-14)22-13-18(21)12-20-16(3)17-7-5-4-6-8-17/h4-11,16,18,20-21H,12-13H2,1-3H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.04261  SlogP: 3.48944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408406  Sterimol/B1: 2.06761  Sterimol/B2: 3.27305  Sterimol/B3: 4.25669
  Sterimol/B4: 7.17975  Sterimol/L: 18.9161 
 
 Surface and Volume Properties
  Accessible surface: 616.156  Positive charged surface: 399.083  Negative charged surface: 217.073  Volume: 321.5
  Hydrophobic surface: 539.816  Hydrophilic surface: 76.34
 
 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


MMs01625478
ENAMINE-ZINC05578637