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ENAMINE-ZINC06046494

 MMsINC code: MMs01650331
Type: Neutral
Formula: C13H18N2O2
SMILES:   o1cccc1\C=C\C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C13H18N2O2/c1-2-14-7-9-15(10-8-14)13(16)6-5-12-4-3-11-17-12/h3-6,11H,2,7-10H2,1H3/b6-5+

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Potential Energy
Epot(MMFF94)=46.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.05635  SlogP: 1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317929  Sterimol/B1: 2.64695  Sterimol/B2: 3.16499  Sterimol/B3: 3.17316
  Sterimol/B4: 6.14868  Sterimol/L: 15.9083 
 
 Surface and Volume Properties
  Accessible surface: 481.945  Positive charged surface: 325.684  Negative charged surface: 156.261  Volume: 238
  Hydrophobic surface: 417.139  Hydrophilic surface: 64.806
 
 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


MMs01650332
ENAMINE-ZINC06046494