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PUBCHEM-ZINC03687881

 MMsINC code: MMs03042345
Type: Ionized
Formula: C22H28FN2+
SMILES:   Fc1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C22H27FN2/c1-3-15(2)16-11-12-21-19(14-16)17(8-6-7-13-24)22(25-21)18-9-4-5-10-20(18)23/h4-5,9-12,14-15,25H,3,6-8,13,24H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.478 g/mol  logS: -6.49006  SlogP: 5.05207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828934  Sterimol/B1: 2.91995  Sterimol/B2: 4.65605  Sterimol/B3: 5.47807
  Sterimol/B4: 6.72016  Sterimol/L: 16.6337 
 
 Surface and Volume Properties
  Accessible surface: 651.555  Positive charged surface: 463.185  Negative charged surface: 184.229  Volume: 361.75
  Hydrophobic surface: 513.374  Hydrophilic surface: 138.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042344
PUBCHEM-ZINC03687881