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ENAMINE-ZINC03397133

 MMsINC code: MMs01417772
Type: Neutral
Formula: C20H19F2NO2
SMILES:   FC(F)Oc1ccc(cc1)CN(Cc1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C20H19F2NO2/c1-23(12-14-6-9-16(10-7-14)25-20(21)22)13-18-17-5-3-2-4-15(17)8-11-19(18)24/h2-11,20,24H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.373 g/mol  logS: -4.67441  SlogP: 5.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102219  Sterimol/B1: 2.82467  Sterimol/B2: 3.13512  Sterimol/B3: 4.26363
  Sterimol/B4: 7.63556  Sterimol/L: 15.4756 
 
 Surface and Volume Properties
  Accessible surface: 566.012  Positive charged surface: 317.455  Negative charged surface: 238.759  Volume: 319.5
  Hydrophobic surface: 437.071  Hydrophilic surface: 128.941
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01417773
ENAMINE-ZINC03397133