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CHEMBRIDGE-ZINC04980405

 MMsINC code: MMs00817819
Type: Neutral
Formula: C17H17F2N3O2
SMILES:   Fc1ccc(F)cc1CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17F2N3O2/c18-14-1-6-17(19)13(11-14)12-20-7-9-21(10-8-20)15-2-4-16(5-3-15)22(23)24/h1-6,11H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.338 g/mol  logS: -4.50711  SlogP: 3.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886751  Sterimol/B1: 2.74693  Sterimol/B2: 2.92793  Sterimol/B3: 5.18223
  Sterimol/B4: 5.55624  Sterimol/L: 16.7539 
 
 Surface and Volume Properties
  Accessible surface: 545.734  Positive charged surface: 296.956  Negative charged surface: 248.778  Volume: 295.125
  Hydrophobic surface: 445.039  Hydrophilic surface: 100.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00817820
CHEMBRIDGE-ZINC04980405