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CHEMBRIDGE-ZINC03682978

 MMsINC code: MMs00754252
Type: Neutral
Formula: C13H22N2O
SMILES:   O(C)c1cc(ccc1)CN(CCN(C)C)C
InChI:   InChI=1/C13H22N2O/c1-14(2)8-9-15(3)11-12-6-5-7-13(10-12)16-4/h5-7,10H,8-9,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.2046  SlogP: 1.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569296  Sterimol/B1: 3.08646  Sterimol/B2: 3.35386  Sterimol/B3: 3.54464
  Sterimol/B4: 4.65073  Sterimol/L: 15.8922 
 
 Surface and Volume Properties
  Accessible surface: 490.353  Positive charged surface: 418.523  Negative charged surface: 71.8294  Volume: 246.125
  Hydrophobic surface: 470.98  Hydrophilic surface: 19.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00754253
CHEMBRIDGE-ZINC03682978