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CHEMBRIDGE-ZINC02178167

 MMsINC code: MMs00703571
Type: Neutral
Formula: C18H20FNO
SMILES:   Fc1ccc(cc1)CCNCc1ccccc1OCC=C
InChI:   InChI=1/C18H20FNO/c1-2-13-21-18-6-4-3-5-16(18)14-20-12-11-15-7-9-17(19)10-8-15/h2-10,20H,1,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.362 g/mol  logS: -3.79634  SlogP: 3.98917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034328  Sterimol/B1: 2.46116  Sterimol/B2: 2.67067  Sterimol/B3: 3.49234
  Sterimol/B4: 9.78591  Sterimol/L: 16.273 
 
 Surface and Volume Properties
  Accessible surface: 575.533  Positive charged surface: 341.165  Negative charged surface: 234.368  Volume: 295.75
  Hydrophobic surface: 498.294  Hydrophilic surface: 77.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00703572
CHEMBRIDGE-ZINC02178167