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COMGENEX-ZINC06739917

 MMsINC code: MMs01198770
Type: Neutral
Formula: C15H19FN2O2
SMILES:   Fc1cc(ccc1)C(=O)\N=C(/OCC(C)C)\NC1CC1
InChI:   InChI=1/C15H19FN2O2/c1-10(2)9-20-15(17-13-6-7-13)18-14(19)11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.327 g/mol  logS: -3.66802  SlogP: 2.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528456  Sterimol/B1: 2.27984  Sterimol/B2: 3.69665  Sterimol/B3: 4.0918
  Sterimol/B4: 8.02751  Sterimol/L: 14.0396 
 
 Surface and Volume Properties
  Accessible surface: 551.568  Positive charged surface: 339.644  Negative charged surface: 211.924  Volume: 275.875
  Hydrophobic surface: 421.006  Hydrophilic surface: 130.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.