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COMGENEX-ZINC06771157

 MMsINC code: MMs01204110
Type: Neutral
Formula: C22H28F2N4O2
SMILES:   Fc1cc(F)ccc1C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NCC
InChI:   InChI=1/C22H28F2N4O2/c1-4-25-22(30)27(13-15(2)3)14-20(29)28-11-10-26-9-5-6-19(26)21(28)17-8-7-16(23)12-18(17)24/h5-9,12,15,21H,4,10-11,13-14H2,1-3H3,(H,25,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.488 g/mol  logS: -3.38763  SlogP: 3.7473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139293  Sterimol/B1: 2.41106  Sterimol/B2: 2.93693  Sterimol/B3: 6.17853
  Sterimol/B4: 8.11436  Sterimol/L: 15.7873 
 
 Surface and Volume Properties
  Accessible surface: 684.524  Positive charged surface: 437.222  Negative charged surface: 247.302  Volume: 398
  Hydrophobic surface: 558.039  Hydrophilic surface: 126.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.