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COMGENEX-ZINC06836550

 MMsINC code: MMs01215135
Type: Neutral
Formula: C22H18F2N2O2
SMILES:   Fc1cc(F)ccc1C(CC(=O)NCc1occc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H18F2N2O2/c23-14-7-8-16(20(24)10-14)18(11-22(27)26-12-15-4-3-9-28-15)19-13-25-21-6-2-1-5-17(19)21/h1-10,13,18,25H,11-12H2,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.394 g/mol  logS: -5.51619  SlogP: 5.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12596  Sterimol/B1: 2.28506  Sterimol/B2: 2.61263  Sterimol/B3: 5.79582
  Sterimol/B4: 9.59794  Sterimol/L: 17.2063 
 
 Surface and Volume Properties
  Accessible surface: 639.411  Positive charged surface: 329.57  Negative charged surface: 305.125  Volume: 349.75
  Hydrophobic surface: 546.239  Hydrophilic surface: 93.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.