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PUBCHEM-ZINC02019958

 MMsINC code: MMs02855506
Type: Neutral
Formula: C16H18N2
SMILES:   N(C)C1Cc2c(N(c3c1cccc3)C)cccc2
InChI:   InChI=1/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -3.06052  SlogP: 3.36657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23093  Sterimol/B1: 2.50742  Sterimol/B2: 2.86763  Sterimol/B3: 4.66509
  Sterimol/B4: 6.91065  Sterimol/L: 11.904 
 
 Surface and Volume Properties
  Accessible surface: 452.502  Positive charged surface: 317.289  Negative charged surface: 135.213  Volume: 251.125
  Hydrophobic surface: 428.096  Hydrophilic surface: 24.406
 
 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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Ions/Tautomers related molecules


MMs02855507
PUBCHEM-ZINC02019958