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COMGENEX-ZINC06775798

 MMsINC code: MMs01207994
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6795 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: 0.127393  Sterimol/B1: 3.56252  Sterimol/B2: 4.3609  Sterimol/B3: 4.39353
  Sterimol/B4: 6.95523  Sterimol/L: 15.3814 
 
 Surface and Volume Properties
  Accessible surface: 669.548  Positive charged surface: 418.113  Negative charged surface: 251.435  Volume: 388.375
  Hydrophobic surface: 522.32  Hydrophilic surface: 147.228
 
 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.