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ASINEX-ZINC00285259

 MMsINC code: MMs00108646
Type: Neutral
Formula: C18H20FN3O2
SMILES:   Fc1ccc(cc1)CN1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20FN3O2/c19-17-5-1-15(2-6-17)13-20-9-11-21(12-10-20)14-16-3-7-18(8-4-16)22(23)24/h1-8H,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.375 g/mol  logS: -4.15617  SlogP: 3.5845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798417  Sterimol/B1: 2.29925  Sterimol/B2: 4.61992  Sterimol/B3: 4.77843
  Sterimol/B4: 5.66329  Sterimol/L: 16.3843 
 
 Surface and Volume Properties
  Accessible surface: 574.81  Positive charged surface: 339.733  Negative charged surface: 235.078  Volume: 313.375
  Hydrophobic surface: 477.537  Hydrophilic surface: 97.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00108647
ASINEX-ZINC00285259