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PUBCHEM-ZINC01456363

 MMsINC code: MMs02807614
Type: Ionized
Formula: C18H29FN2+2
SMILES:   Fc1ccccc1C[NH+]1CC[NH+](CC1)C1CCCCC1C
InChI:   InChI=1/C18H27FN2/c1-15-6-2-5-9-18(15)21-12-10-20(11-13-21)14-16-7-3-4-8-17(16)19/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3/p+2/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.442 g/mol  logS: -3.22217  SlogP: 0.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114434  Sterimol/B1: 2.00921  Sterimol/B2: 2.33777  Sterimol/B3: 5.46258
  Sterimol/B4: 6.62333  Sterimol/L: 15.8462 
 
 Surface and Volume Properties
  Accessible surface: 552.305  Positive charged surface: 419.786  Negative charged surface: 132.519  Volume: 314.5
  Hydrophobic surface: 505.923  Hydrophilic surface: 46.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02807613
PUBCHEM-ZINC01456363