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PUBCHEM-ZINC03001182

 MMsINC code: MMs02978138
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(CCOCCn1ccnc1)c1ccccc1CC=C
InChI:   InChI=1/C16H20N2O2/c1-2-5-15-6-3-4-7-16(15)20-13-12-19-11-10-18-9-8-17-14-18/h2-4,6-9,14H,1,5,10-13H2

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Potential Energy
Epot(MMFF94)=57.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.02863  SlogP: 2.97357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579948  Sterimol/B1: 2.097  Sterimol/B2: 2.61984  Sterimol/B3: 3.94982
  Sterimol/B4: 8.15764  Sterimol/L: 16.6363 
 
 Surface and Volume Properties
  Accessible surface: 571.591  Positive charged surface: 416.247  Negative charged surface: 155.344  Volume: 282.375
  Hydrophobic surface: 481.714  Hydrophilic surface: 89.877
 
 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: no related molecules available.