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COMGENEX-ZINC06875052

 MMsINC code: MMs01221589
Type: Neutral
Formula: C25H22F2N2O2
SMILES:   Fc1ccccc1C(=O)N(CC1ON=C(C1)c1ccc(cc1)C)Cc1cc(F)ccc1
InChI:   InChI=1/C25H22F2N2O2/c1-17-9-11-19(12-10-17)24-14-21(31-28-24)16-29(15-18-5-4-6-20(26)13-18)25(30)22-7-2-3-8-23(22)27/h2-13,21H,14-16H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=108.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.459 g/mol  logS: -6.61436  SlogP: 5.37522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715217  Sterimol/B1: 4.10477  Sterimol/B2: 4.21376  Sterimol/B3: 4.3768
  Sterimol/B4: 7.92912  Sterimol/L: 19.0082 
 
 Surface and Volume Properties
  Accessible surface: 683.472  Positive charged surface: 376.011  Negative charged surface: 307.461  Volume: 396.625
  Hydrophobic surface: 632.678  Hydrophilic surface: 50.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.