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CHEMBRIDGE-ZINC03879992

 MMsINC code: MMs00756271
Type: Ionized
Formula: C17H19FN3O2+
SMILES:   Fc1cc(ccc1)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18FN3O2/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-17(7-5-16)21(22)23/h1-7,12H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.356 g/mol  logS: -4.18774  SlogP: 1.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560414  Sterimol/B1: 2.4768  Sterimol/B2: 3.4275  Sterimol/B3: 3.80886
  Sterimol/B4: 5.82595  Sterimol/L: 17.8945 
 
 Surface and Volume Properties
  Accessible surface: 558.186  Positive charged surface: 322.456  Negative charged surface: 235.73  Volume: 300
  Hydrophobic surface: 445.381  Hydrophilic surface: 112.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00756270
CHEMBRIDGE-ZINC03879992