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CHEMDIV-ZINC03025802

 MMsINC code: MMs00904403
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NC2CCCCC2C)ccc1
InChI:   InChI=1/C22H24FN3O/c1-14-6-3-4-9-19(14)25-22(27)16-10-11-21-20(12-16)24-15(2)26(21)18-8-5-7-17(23)13-18/h5,7-8,10-14,19H,3-4,6,9H2,1-2H3,(H,25,27)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -5.62876  SlogP: 4.78152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572317  Sterimol/B1: 2.50558  Sterimol/B2: 3.85889  Sterimol/B3: 4.40111
  Sterimol/B4: 7.26746  Sterimol/L: 18.0973 
 
 Surface and Volume Properties
  Accessible surface: 642.112  Positive charged surface: 394.724  Negative charged surface: 247.388  Volume: 360.125
  Hydrophobic surface: 564.775  Hydrophilic surface: 77.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.