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PUBCHEM-ZINC06235337

 MMsINC code: MMs03628667
Type: Neutral
Formula: C21H24FN3O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C(NC(=O)c2cc(OC)ccc2)CO)cc1
InChI:   InChI=1/C21H24FN3O4/c1-29-18-4-2-3-15(13-18)20(27)23-19(14-26)21(28)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h2-8,13,19,26H,9-12,14H2,1H3,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.438 g/mol  logS: -3.611  SlogP: 1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767919  Sterimol/B1: 2.70649  Sterimol/B2: 3.13401  Sterimol/B3: 4.79738
  Sterimol/B4: 8.18501  Sterimol/L: 20.0763 
 
 Surface and Volume Properties
  Accessible surface: 672.168  Positive charged surface: 443.471  Negative charged surface: 228.698  Volume: 371.25
  Hydrophobic surface: 544.815  Hydrophilic surface: 127.353
 
 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.