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CHEMBRIDGE-ZINC02729507

 MMsINC code: MMs00714076
Type: Neutral
Formula: C16H21FN2O2
SMILES:   Fc1ccc(cc1)\C=C\C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C16H21FN2O2/c17-15-5-2-14(3-6-15)4-7-16(20)18-8-1-9-19-10-12-21-13-11-19/h2-7H,1,8-13H2,(H,18,20)/b7-4+

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Potential Energy
Epot(MMFF94)=54.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.354 g/mol  logS: -2.72295  SlogP: 1.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172914  Sterimol/B1: 3.0323  Sterimol/B2: 3.10474  Sterimol/B3: 3.33275
  Sterimol/B4: 5.26706  Sterimol/L: 19.6262 
 
 Surface and Volume Properties
  Accessible surface: 569.802  Positive charged surface: 394.359  Negative charged surface: 175.444  Volume: 288.625
  Hydrophobic surface: 504.719  Hydrophilic surface: 65.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00714077
CHEMBRIDGE-ZINC02729507