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COMGENEX-ZINC06775797

 MMsINC code: MMs01207993
Type: Neutral
Formula: C21H25FN4O2
SMILES:   Fc1cc(ccc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NCC)C1CC1
InChI:   InChI=1/C21H25FN4O2/c1-2-23-21(28)26(17-8-9-17)14-19(27)25-12-11-24-10-4-7-18(24)20(25)15-5-3-6-16(22)13-15/h3-7,10,13,17,20H,2,8-9,11-12,14H2,1H3,(H,23,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.455 g/mol  logS: -2.91428  SlogP: 3.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233005  Sterimol/B1: 2.80257  Sterimol/B2: 5.1167  Sterimol/B3: 5.75474
  Sterimol/B4: 6.25793  Sterimol/L: 15.8224 
 
 Surface and Volume Properties
  Accessible surface: 629.712  Positive charged surface: 413.789  Negative charged surface: 215.923  Volume: 368.875
  Hydrophobic surface: 506.478  Hydrophilic surface: 123.234
 
 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.