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COMGENEX-ZINC04912326

 MMsINC code: MMs01167530
Type: Neutral
Formula: C20H23F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CCN(C(=O)c1nccnc1)CCCC
InChI:   InChI=1/C20H23F3N4O2/c1-2-3-10-27(19(29)17-14-24-8-9-25-17)11-7-18(28)26-13-15-5-4-6-16(12-15)20(21,22)23/h4-6,8-9,12,14H,2-3,7,10-11,13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -2.9848  SlogP: 4.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516366  Sterimol/B1: 2.37687  Sterimol/B2: 3.17173  Sterimol/B3: 3.95549
  Sterimol/B4: 10.1132  Sterimol/L: 18.1691 
 
 Surface and Volume Properties
  Accessible surface: 685.74  Positive charged surface: 427.762  Negative charged surface: 257.978  Volume: 370.875
  Hydrophobic surface: 462.031  Hydrophilic surface: 223.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.