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CHEMBLOCK-ZINC04192053

 MMsINC code: MMs00546466
Type: Neutral
Formula: C17H24FN3O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCC(CC1)C
InChI:   InChI=1/C17H24FN3O2/c1-13-5-9-20(10-6-13)15-12-16(19-7-3-2-4-8-19)17(21(22)23)11-14(15)18/h11-13H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.396 g/mol  logS: -4.34843  SlogP: 3.9605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111543  Sterimol/B1: 3.21476  Sterimol/B2: 3.61066  Sterimol/B3: 3.63723
  Sterimol/B4: 7.30451  Sterimol/L: 14.1226 
 
 Surface and Volume Properties
  Accessible surface: 552.897  Positive charged surface: 384.739  Negative charged surface: 168.158  Volume: 306
  Hydrophobic surface: 448.056  Hydrophilic surface: 104.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.