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PUBCHEM-ZINC05845163

 MMsINC code: MMs03413139
Type: Neutral
Formula: C21H26FN3O4
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CC(NC(C1)C)C
InChI:   InChI=1/C21H26FN3O4/c1-4-29-20-17-14(19(26)15(21(27)28)10-25(17)13-5-6-13)7-16(22)18(20)24-8-11(2)23-12(3)9-24/h7,10-13,23H,4-6,8-9H2,1-3H3,(H,27,28)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.454 g/mol  logS: -3.7666  SlogP: 2.5446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108149  Sterimol/B1: 2.06764  Sterimol/B2: 4.01049  Sterimol/B3: 4.5246
  Sterimol/B4: 8.82813  Sterimol/L: 15.8654 
 
 Surface and Volume Properties
  Accessible surface: 601.514  Positive charged surface: 397.234  Negative charged surface: 204.281  Volume: 369.625
  Hydrophobic surface: 356.307  Hydrophilic surface: 245.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.