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CHEMBRIDGE-ZINC02885655

 MMsINC code: MMs00735739
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(CCCCCc1c(n[nH]c1C)C)c1cc(OC)ccc1
InChI:   InChI=1/C17H24N2O2/c1-13-17(14(2)19-18-13)10-5-4-6-11-21-16-9-7-8-15(12-16)20-3/h7-9,12H,4-6,10-11H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=57.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.29659  SlogP: 3.82691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429772  Sterimol/B1: 2.13879  Sterimol/B2: 3.75008  Sterimol/B3: 4.08312
  Sterimol/B4: 7.20323  Sterimol/L: 19.4145 
 
 Surface and Volume Properties
  Accessible surface: 592.939  Positive charged surface: 427.771  Negative charged surface: 165.168  Volume: 303.875
  Hydrophobic surface: 511.184  Hydrophilic surface: 81.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.