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CHEMDIV-ZINC04928849

 MMsINC code: MMs00969142
Type: Neutral
Formula: C21H18FN3O3
SMILES:   Fc1cc(ccc1)C1N(C(=O)c2[nH]nc(c12)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H18FN3O3/c1-3-28-21(27)13-7-9-16(10-8-13)25-19(14-5-4-6-15(22)11-14)17-12(2)23-24-18(17)20(25)26/h4-11,19H,3H2,1-2H3,(H,23,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.391 g/mol  logS: -5.04545  SlogP: 3.87922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788969  Sterimol/B1: 2.78228  Sterimol/B2: 4.54304  Sterimol/B3: 5.81376
  Sterimol/B4: 6.40582  Sterimol/L: 17.5326 
 
 Surface and Volume Properties
  Accessible surface: 622.326  Positive charged surface: 360.113  Negative charged surface: 262.214  Volume: 346.125
  Hydrophobic surface: 460.279  Hydrophilic surface: 162.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.