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PUBCHEM-ZINC05852448

 MMsINC code: MMs03417595
Type: Neutral
Formula: C19H22FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(CC1)CNC
InChI:   InChI=1/C19H22FN3O3/c1-21-8-11-4-5-22(9-11)17-7-16-13(6-15(17)20)18(24)14(19(25)26)10-23(16)12-2-3-12/h6-7,10-12,21H,2-5,8-9H2,1H3,(H,25,26)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.401 g/mol  logS: -3.01269  SlogP: 2.005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537283  Sterimol/B1: 2.54762  Sterimol/B2: 4.72985  Sterimol/B3: 5.10578
  Sterimol/B4: 5.66757  Sterimol/L: 18.4658 
 
 Surface and Volume Properties
  Accessible surface: 610.368  Positive charged surface: 430.599  Negative charged surface: 179.769  Volume: 334
  Hydrophobic surface: 403.23  Hydrophilic surface: 207.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.