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CHEMBRIDGE-ZINC04904991

 MMsINC code: MMs00810242
Type: Neutral
Formula: C15H19FN2O2
SMILES:   Fc1ccc(cc1)\C=C\C(=O)NCCN1CCOCC1
InChI:   InChI=1/C15H19FN2O2/c16-14-4-1-13(2-5-14)3-6-15(19)17-7-8-18-9-11-20-12-10-18/h1-6H,7-12H2,(H,17,19)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.327 g/mol  logS: -2.52118  SlogP: 1.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018941  Sterimol/B1: 2.52783  Sterimol/B2: 2.74537  Sterimol/B3: 3.49827
  Sterimol/B4: 5.21702  Sterimol/L: 18.4993 
 
 Surface and Volume Properties
  Accessible surface: 538.505  Positive charged surface: 364.143  Negative charged surface: 174.361  Volume: 270.75
  Hydrophobic surface: 472.298  Hydrophilic surface: 66.207
 
 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


MMs00810243
CHEMBRIDGE-ZINC04904991