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COMGENEX-ZINC06775799

 MMsINC code: MMs01207995
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)C)C1CC1
InChI:   InChI=1/C22H27FN4O2/c1-15(2)24-22(29)27(18-8-9-18)14-20(28)26-12-11-25-10-4-7-19(25)21(26)16-5-3-6-17(23)13-16/h3-7,10,13,15,18,21H,8-9,11-12,14H2,1-2H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -3.24149  SlogP: 3.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248426  Sterimol/B1: 2.27025  Sterimol/B2: 4.27128  Sterimol/B3: 6.66187
  Sterimol/B4: 7.51233  Sterimol/L: 15.4908 
 
 Surface and Volume Properties
  Accessible surface: 649.806  Positive charged surface: 423.172  Negative charged surface: 226.635  Volume: 385.125
  Hydrophobic surface: 518.701  Hydrophilic surface: 131.105
 
 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.