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PUBCHEM-ZINC06191860

 MMsINC code: MMs03591894
Type: Neutral
Formula: C22H24FN4O2+
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2[nH]c3[n+](CCN(C3)CC3OCCC3)c2cc1
InChI:   InChI=1/C22H23FN4O2/c23-16-5-3-15(4-6-16)22(28)24-17-7-8-20-19(12-17)25-21-14-26(9-10-27(20)21)13-18-2-1-11-29-18/h3-8,12,18H,1-2,9-11,13-14H2,(H,24,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -4.4863  SlogP: 3.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244266  Sterimol/B1: 2.73829  Sterimol/B2: 3.70335  Sterimol/B3: 3.77384
  Sterimol/B4: 7.04556  Sterimol/L: 21.8131 
 
 Surface and Volume Properties
  Accessible surface: 672.846  Positive charged surface: 471.506  Negative charged surface: 201.341  Volume: 370.875
  Hydrophobic surface: 566.449  Hydrophilic surface: 106.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.