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ACROSORGANICS-ZINC00073686

 MMsINC code: MMs00003717
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1cc(c2c1cccc2)CN(C)C
InChI:   InChI=1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.54623  SlogP: 2.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924228  Sterimol/B1: 2.43101  Sterimol/B2: 3.50493  Sterimol/B3: 4.18173
  Sterimol/B4: 5.10854  Sterimol/L: 11.6906 
 
 Surface and Volume Properties
  Accessible surface: 385.973  Positive charged surface: 284.359  Negative charged surface: 97.5931  Volume: 189.375
  Hydrophobic surface: 335.784  Hydrophilic surface: 50.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00003716
ACROSORGANICS-ZINC00073686