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PUBCHEM-ZINC05852441

 MMsINC code: MMs03417591
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC(CC1)CNC
InChI:   InChI=1/C20H24FN3O4/c1-22-8-11-5-6-23(9-11)17-15(21)7-13-16(19(17)28-2)24(12-3-4-12)10-14(18(13)25)20(26)27/h7,10-12,22H,3-6,8-9H2,1-2H3,(H,26,27)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.06307  SlogP: 2.0136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565958  Sterimol/B1: 2.56563  Sterimol/B2: 4.71461  Sterimol/B3: 4.74546
  Sterimol/B4: 5.80553  Sterimol/L: 18.4392 
 
 Surface and Volume Properties
  Accessible surface: 623.87  Positive charged surface: 464.036  Negative charged surface: 159.834  Volume: 357.375
  Hydrophobic surface: 416.45  Hydrophilic surface: 207.42
 
 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.