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PUBCHEM-ZINC00239772

 MMsINC code: MMs02644336
Type: Neutral
Formula: C17H18FN3O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H18FN3O2/c18-15-3-7-16(8-4-15)20-11-9-19(10-12-20)13-14-1-5-17(6-2-14)21(22)23/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.348 g/mol  logS: -4.21213  SlogP: 3.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862856  Sterimol/B1: 3.02282  Sterimol/B2: 3.53343  Sterimol/B3: 4.42122
  Sterimol/B4: 5.53245  Sterimol/L: 16.9115 
 
 Surface and Volume Properties
  Accessible surface: 544.564  Positive charged surface: 306.759  Negative charged surface: 237.804  Volume: 292.125
  Hydrophobic surface: 442.888  Hydrophilic surface: 101.676
 
 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


MMs02644337
PUBCHEM-ZINC00239772