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PUBCHEM-ZINC03732552

 MMsINC code: MMs03061591
Type: Ionized
Formula: C17H19FN+
SMILES:   Fc1ccc(cc1)C1[NH2+]CCC1Cc1ccccc1
InChI:   InChI=1/C17H18FN/c18-16-8-6-14(7-9-16)17-15(10-11-19-17)12-13-4-2-1-3-5-13/h1-9,15,17,19H,10-12H2/p+1/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.344 g/mol  logS: -3.65228  SlogP: 2.78827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194444  Sterimol/B1: 3.53499  Sterimol/B2: 3.79332  Sterimol/B3: 4.00689
  Sterimol/B4: 6.0131  Sterimol/L: 13.9534 
 
 Surface and Volume Properties
  Accessible surface: 495.791  Positive charged surface: 318.698  Negative charged surface: 177.094  Volume: 269.125
  Hydrophobic surface: 450.082  Hydrophilic surface: 45.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03061590
PUBCHEM-ZINC03732552