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PUBCHEM-ZINC05845131

 MMsINC code: MMs03413121
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CC(CC1)C(N)(C)C
InChI:   InChI=1/C22H28FN3O4/c1-4-30-20-17-14(19(27)15(21(28)29)11-26(17)13-5-6-13)9-16(23)18(20)25-8-7-12(10-25)22(2,3)24/h9,11-13H,4-8,10,24H2,1-3H3,(H,28,29)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -3.96912  SlogP: 2.9216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0778847  Sterimol/B1: 2.17842  Sterimol/B2: 3.66599  Sterimol/B3: 4.1486
  Sterimol/B4: 9.99074  Sterimol/L: 16.9248 
 
 Surface and Volume Properties
  Accessible surface: 636.424  Positive charged surface: 434.233  Negative charged surface: 202.191  Volume: 388.75
  Hydrophobic surface: 375.866  Hydrophilic surface: 260.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.