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ENAMINE-ZINC06558917

 MMsINC code: MMs01673745
Type: Neutral
Formula: C19H28N2
SMILES:   N(CC1CCC=CC1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H28N2/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -2.5857  SlogP: 3.8633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558164  Sterimol/B1: 2.55942  Sterimol/B2: 3.14823  Sterimol/B3: 4.13758
  Sterimol/B4: 6.47825  Sterimol/L: 17.6433 
 
 Surface and Volume Properties
  Accessible surface: 578.555  Positive charged surface: 429.084  Negative charged surface: 149.471  Volume: 316.125
  Hydrophobic surface: 531.627  Hydrophilic surface: 46.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01673746
ENAMINE-ZINC06558917