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CHEMBLOCK-ZINC04626070

 MMsINC code: MMs00566054
Type: Ionized
Formula: C21H18FN4O3+
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCc2[nH+]c[nH]c2)C(=O)C/1=O)c1nccc
c1
InChI:   InChI=1/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,18,27H,8,10H2,(H,23,25)/p+1/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.398 g/mol  logS: -3.61448  SlogP: 2.12277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206473  Sterimol/B1: 2.44335  Sterimol/B2: 4.65929  Sterimol/B3: 6.04757
  Sterimol/B4: 8.48283  Sterimol/L: 15.895 
 
 Surface and Volume Properties
  Accessible surface: 624.784  Positive charged surface: 429.116  Negative charged surface: 195.668  Volume: 358.125
  Hydrophobic surface: 392.564  Hydrophilic surface: 232.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00566045
CHEMBLOCK-ZINC04626070