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CHEMDIV-ZINC02926267

 MMsINC code: MMs00892485
Type: Neutral
Formula: C19H19F2N3O2
SMILES:   Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOCC)ccc1F
InChI:   InChI=1/C19H19F2N3O2/c1-2-26-9-3-8-22-19(25)13-4-7-18-17(10-13)23-12-24(18)14-5-6-15(20)16(21)11-14/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.376 g/mol  logS: -4.93016  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168321  Sterimol/B1: 2.97563  Sterimol/B2: 3.05437  Sterimol/B3: 3.31066
  Sterimol/B4: 7.08956  Sterimol/L: 20.6244 
 
 Surface and Volume Properties
  Accessible surface: 639.713  Positive charged surface: 396.526  Negative charged surface: 243.188  Volume: 332.125
  Hydrophobic surface: 538.486  Hydrophilic surface: 101.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.