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ENAMINE-ZINC06451719

 MMsINC code: MMs01663431
Type: Neutral
Formula: C20H33N2O3+
SMILES:   O(C)c1cc(ccc1OC)C([NH+](C)C)CNC(=O)CC1CCCCC1
InChI:   InChI=1/C20H32N2O3/c1-22(2)17(16-10-11-18(24-3)19(13-16)25-4)14-21-20(23)12-15-8-6-5-7-9-15/h10-11,13,15,17H,5-9,12,14H2,1-4H3,(H,21,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.495 g/mol  logS: -4.18846  SlogP: 2.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725843  Sterimol/B1: 2.37365  Sterimol/B2: 4.69502  Sterimol/B3: 4.96986
  Sterimol/B4: 5.96228  Sterimol/L: 19.754 
 
 Surface and Volume Properties
  Accessible surface: 662.089  Positive charged surface: 586.038  Negative charged surface: 76.0513  Volume: 373.5
  Hydrophobic surface: 588.725  Hydrophilic surface: 73.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01663432
ENAMINE-ZINC06451719