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CHEMBRIDGE-ZINC02181809

 MMsINC code: MMs00703673
Type: Neutral
Formula: C19H22FNO2
SMILES:   Fc1ccc(cc1)CNCc1cc(OCC)c(OCC=C)cc1
InChI:   InChI=1/C19H22FNO2/c1-3-11-23-18-10-7-16(12-19(18)22-4-2)14-21-13-15-5-8-17(20)9-6-15/h3,5-10,12,21H,1,4,11,13-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.388 g/mol  logS: -4.11246  SlogP: 4.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084762  Sterimol/B1: 2.42229  Sterimol/B2: 3.84022  Sterimol/B3: 4.50256
  Sterimol/B4: 8.79987  Sterimol/L: 18.1905 
 
 Surface and Volume Properties
  Accessible surface: 635.86  Positive charged surface: 401.663  Negative charged surface: 234.198  Volume: 323
  Hydrophobic surface: 517.42  Hydrophilic surface: 118.44
 
 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


MMs00703674
CHEMBRIDGE-ZINC02181809