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PUBCHEM-ZINC05929759

 MMsINC code: MMs03448667
Type: Neutral
Formula: C19H21F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1C)C)C1CC1
InChI:   InChI=1/C19H21F2N3O3/c1-9-7-23(10(2)6-22-9)17-14(20)5-12-16(15(17)21)24(11-3-4-11)8-13(18(12)25)19(26)27/h5,8-11,22H,3-4,6-7H2,1-2H3,(H,26,27)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.391 g/mol  logS: -3.68399  SlogP: 2.285  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128974  Sterimol/B1: 2.4431  Sterimol/B2: 4.97746  Sterimol/B3: 5.47674
  Sterimol/B4: 7.09156  Sterimol/L: 15.8416 
 
 Surface and Volume Properties
  Accessible surface: 590.103  Positive charged surface: 384.084  Negative charged surface: 206.019  Volume: 333.125
  Hydrophobic surface: 354.868  Hydrophilic surface: 235.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.