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PUBCHEM-ZINC02048079

 MMsINC code: MMs02865681
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C14H22N2O2/c1-18-12-14(17)11-15-7-9-16(10-8-15)13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=138.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.29912  SlogP: 0.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385691  Sterimol/B1: 3.38125  Sterimol/B2: 3.38804  Sterimol/B3: 3.46793
  Sterimol/B4: 4.7234  Sterimol/L: 17.3126 
 
 Surface and Volume Properties
  Accessible surface: 515.022  Positive charged surface: 401.384  Negative charged surface: 113.638  Volume: 262.75
  Hydrophobic surface: 449.253  Hydrophilic surface: 65.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02865682
PUBCHEM-ZINC02048079