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PUBCHEM-ZINC04631790

 MMsINC code: MMs03143637
Type: Neutral
Formula: C14H18N2O
SMILES:   O(C(n1ccnc1)C)CCCc1ccccc1
InChI:   InChI=1/C14H18N2O/c1-13(16-10-9-15-12-16)17-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=36.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.26483  SlogP: 3.14647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662942  Sterimol/B1: 2.2197  Sterimol/B2: 3.31134  Sterimol/B3: 3.77219
  Sterimol/B4: 5.8962  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 503.331  Positive charged surface: 349.249  Negative charged surface: 154.082  Volume: 246.5
  Hydrophobic surface: 444.502  Hydrophilic surface: 58.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.