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CHEMBRIDGE-ZINC04477786

 MMsINC code: MMs00770040
Type: Neutral
Formula: C21H22FNO
SMILES:   Fc1ccc(cc1)C(CCNC(C)c1ccccc1)c1occc1
InChI:   InChI=1/C21H22FNO/c1-16(17-6-3-2-4-7-17)23-14-13-20(21-8-5-15-24-21)18-9-11-19(22)12-10-18/h2-12,15-16,20,23H,13-14H2,1H3/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.411 g/mol  logS: -5.17274  SlogP: 5.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964875  Sterimol/B1: 3.12472  Sterimol/B2: 4.2289  Sterimol/B3: 4.54669
  Sterimol/B4: 6.76913  Sterimol/L: 16.5624 
 
 Surface and Volume Properties
  Accessible surface: 620.603  Positive charged surface: 347.005  Negative charged surface: 273.599  Volume: 332.75
  Hydrophobic surface: 588.748  Hydrophilic surface: 31.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00770041
CHEMBRIDGE-ZINC04477786