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NCID-ZINC01659494

 MMsINC code: MMs02297099
Type: Ionized
Formula: C22H25ClFN4O3+
SMILES:   Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F
InChI:   InChI=1/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.918 g/mol  logS: -5.56278  SlogP: 2.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708483  Sterimol/B1: 2.06186  Sterimol/B2: 3.59838  Sterimol/B3: 4.77179
  Sterimol/B4: 12.7538  Sterimol/L: 17.1656 
 
 Surface and Volume Properties
  Accessible surface: 742.793  Positive charged surface: 519.461  Negative charged surface: 217.093  Volume: 408.625
  Hydrophobic surface: 621.09  Hydrophilic surface: 121.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02297098
NCID-ZINC01659494