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PUBCHEM-ZINC05843426

 MMsINC code: MMs03412090
Type: Neutral
Formula: C20H24FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC(CC1)CNCC)C
InChI:   InChI=1/C20H24FN3O4/c1-3-22-7-12-4-5-23(8-12)17-15(21)6-13-16-19(17)28-10-11(2)24(16)9-14(18(13)25)20(26)27/h6,9,11-12,22H,3-5,7-8,10H2,1-2H3,(H,26,27)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.427 g/mol  logS: -3.31395  SlogP: 2.0136  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420952  Sterimol/B1: 3.10422  Sterimol/B2: 4.50561  Sterimol/B3: 4.6581
  Sterimol/B4: 5.75796  Sterimol/L: 19.6178 
 
 Surface and Volume Properties
  Accessible surface: 632.789  Positive charged surface: 463.718  Negative charged surface: 169.07  Volume: 354.5
  Hydrophobic surface: 430.665  Hydrophilic surface: 202.124
 
 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.