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COMGENEX-ZINC06766522

 MMsINC code: MMs01202000
Type: Neutral
Formula: C19H22F2N4O2
SMILES:   Fc1cc(F)ccc1C1N(CCn2c1ccc2)C(=O)CNC(=O)NC(C)C
InChI:   InChI=1/C19H22F2N4O2/c1-12(2)23-19(27)22-11-17(26)25-9-8-24-7-3-4-16(24)18(25)14-6-5-13(20)10-15(14)21/h3-7,10,12,18H,8-9,11H2,1-2H3,(H2,22,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.407 g/mol  logS: -3.09008  SlogP: 2.7674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668714  Sterimol/B1: 2.58551  Sterimol/B2: 4.73758  Sterimol/B3: 5.25582
  Sterimol/B4: 6.36901  Sterimol/L: 17.0463 
 
 Surface and Volume Properties
  Accessible surface: 627.219  Positive charged surface: 393.427  Negative charged surface: 233.791  Volume: 345.125
  Hydrophobic surface: 476.15  Hydrophilic surface: 151.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.