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ENAMINE-ZINC04218744

 MMsINC code: MMs01535753
Type: Tautomer
Formula: C16H19N
SMILES:   NC(CCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19N/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16H,7,10,13,17H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -3.59616  SlogP: 3.80477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482191  Sterimol/B1: 3.29089  Sterimol/B2: 3.46993  Sterimol/B3: 3.63676
  Sterimol/B4: 3.68925  Sterimol/L: 16.4453 
 
 Surface and Volume Properties
  Accessible surface: 497.083  Positive charged surface: 296.977  Negative charged surface: 200.106  Volume: 252.125
  Hydrophobic surface: 451.454  Hydrophilic surface: 45.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01535752
ENAMINE-ZINC04218744