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PUBCHEM-ZINC00236365

 MMsINC code: MMs02643289
Type: Ionized
Formula: C17H19FN3O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)Cc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C17H18FN3O2/c18-15-4-6-16(7-5-15)20-10-8-19(9-11-20)13-14-2-1-3-17(12-14)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)=107.731 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: 0.0611227  Sterimol/B1: 2.23637  Sterimol/B2: 2.98537  Sterimol/B3: 4.83405
  Sterimol/B4: 5.97814  Sterimol/L: 17.4791 
 
 Surface and Volume Properties
  Accessible surface: 554.929  Positive charged surface: 319.964  Negative charged surface: 234.965  Volume: 301.625
  Hydrophobic surface: 442.928  Hydrophilic surface: 112.001
 
 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:


MMs02643288
PUBCHEM-ZINC00236365