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COMGENEX-ZINC06683448

 MMsINC code: MMs01181620
Type: Neutral
Formula: C20H23F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CCN(C(=O)c1nccnc1)C(CC)C
InChI:   InChI=1/C20H23F3N4O2/c1-3-14(2)27(19(29)17-13-24-8-9-25-17)10-7-18(28)26-12-15-5-4-6-16(11-15)20(21,22)23/h4-6,8-9,11,13-14H,3,7,10,12H2,1-2H3,(H,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -2.79679  SlogP: 4.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789893  Sterimol/B1: 2.33001  Sterimol/B2: 2.70515  Sterimol/B3: 5.52079
  Sterimol/B4: 8.67279  Sterimol/L: 17.0592 
 
 Surface and Volume Properties
  Accessible surface: 657.625  Positive charged surface: 398.866  Negative charged surface: 258.759  Volume: 371
  Hydrophobic surface: 431.911  Hydrophilic surface: 225.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.