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AURORAFEINCHEMIE-ZINC02551205

 MMsINC code: MMs00454092
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)CN(CC)CC
InChI:   InChI=1/C12H18N2O2/c1-3-14(4-2)9-16-12(15)10-5-7-11(13)8-6-10/h5-8H,3-4,9,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=44.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.7453  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716736  Sterimol/B1: 2.48626  Sterimol/B2: 2.52084  Sterimol/B3: 4.21859
  Sterimol/B4: 6.08227  Sterimol/L: 14.4933 
 
 Surface and Volume Properties
  Accessible surface: 461.253  Positive charged surface: 325.015  Negative charged surface: 136.237  Volume: 228.75
  Hydrophobic surface: 320.561  Hydrophilic surface: 140.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.