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CHEMDIV-ZINC04787939

 MMsINC code: MMs00954541
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)c2noc(c2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H20FN3O3/c1-27-18-8-2-15(3-9-18)20-14-19(23-28-20)21(26)25-12-10-24(11-13-25)17-6-4-16(22)5-7-17/h2-9,14H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=191.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.83542  SlogP: 3.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367982  Sterimol/B1: 2.99421  Sterimol/B2: 4.44199  Sterimol/B3: 4.88879
  Sterimol/B4: 4.92608  Sterimol/L: 21.4252 
 
 Surface and Volume Properties
  Accessible surface: 643.753  Positive charged surface: 403.069  Negative charged surface: 240.683  Volume: 351.625
  Hydrophobic surface: 566.998  Hydrophilic surface: 76.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.