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CHEMDIV-ZINC06858174

 MMsINC code: MMs01047694
Type: Neutral
Formula: C22H25FN2O
SMILES:   Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NC(CC)C
InChI:   InChI=1/C22H25FN2O/c1-3-16(2)24-22(26)13-10-18-15-25(21-7-5-4-6-20(18)21)14-17-8-11-19(23)12-9-17/h4-9,11-12,15-16H,3,10,13-14H2,1-2H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.453 g/mol  logS: -4.57738  SlogP: 4.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415776  Sterimol/B1: 3.3721  Sterimol/B2: 3.84334  Sterimol/B3: 4.63429
  Sterimol/B4: 6.53336  Sterimol/L: 18.452 
 
 Surface and Volume Properties
  Accessible surface: 654.845  Positive charged surface: 400.577  Negative charged surface: 249.415  Volume: 360.25
  Hydrophobic surface: 556.375  Hydrophilic surface: 98.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.