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PUBCHEM-ZINC05525455

 MMsINC code: MMs03297363
Type: Neutral
Formula: C12H16N2O2
SMILES:   o1cccc1\C=C\C(=O)N1CCN(CC1)C
InChI:   InChI=1/C12H16N2O2/c1-13-6-8-14(9-7-13)12(15)5-4-11-3-2-10-16-11/h2-5,10H,6-9H2,1H3/b5-4+

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Potential Energy
Epot(MMFF94)=46.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.72914  SlogP: 1.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033729  Sterimol/B1: 2.56774  Sterimol/B2: 3.0012  Sterimol/B3: 3.7506
  Sterimol/B4: 5.23024  Sterimol/L: 15.4558 
 
 Surface and Volume Properties
  Accessible surface: 454.955  Positive charged surface: 320.053  Negative charged surface: 134.902  Volume: 221.375
  Hydrophobic surface: 412.442  Hydrophilic surface: 42.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03297364
PUBCHEM-ZINC05525455