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ENAMINE-ZINC02616046

 MMsINC code: MMs01252421
Type: Neutral
Formula: C19H26N2O2
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNCC(O)c1ccccc1
InChI:   InChI=1/C19H26N2O2/c1-21(2)18(15-9-11-17(23-3)12-10-15)13-20-14-19(22)16-7-5-4-6-8-16/h4-12,18-20,22H,13-14H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -2.63901  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887909  Sterimol/B1: 2.33564  Sterimol/B2: 4.00742  Sterimol/B3: 5.61017
  Sterimol/B4: 6.31758  Sterimol/L: 18.0117 
 
 Surface and Volume Properties
  Accessible surface: 605.769  Positive charged surface: 443.545  Negative charged surface: 162.224  Volume: 332.125
  Hydrophobic surface: 549.952  Hydrophilic surface: 55.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01252422
ENAMINE-ZINC02616046