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ENAMINE-ZINC06083447

 MMsINC code: MMs01653573
Type: Neutral
Formula: C22H25NO2
SMILES:   O(CC(O)CN(Cc1ccc(cc1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25NO2/c1-17-7-9-18(10-8-17)14-23(2)15-21(24)16-25-22-12-11-19-5-3-4-6-20(19)13-22/h3-13,21,24H,14-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -5.25031  SlogP: 4.28632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019801  Sterimol/B1: 2.76805  Sterimol/B2: 3.26291  Sterimol/B3: 3.62796
  Sterimol/B4: 6.342  Sterimol/L: 21.2778 
 
 Surface and Volume Properties
  Accessible surface: 647.071  Positive charged surface: 414.668  Negative charged surface: 222.125  Volume: 353
  Hydrophobic surface: 595.646  Hydrophilic surface: 51.425
 
 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


MMs01653574
ENAMINE-ZINC06083447