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PUBCHEM-ZINC03696920

 MMsINC code: MMs03046604
Type: Ionized
Formula: C20H28FN4+
SMILES:   Fc1ccccc1-n1nc(c2CCCCNc12)C1CC[NH+](CC1)CC
InChI:   InChI=1/C20H27FN4/c1-2-24-13-10-15(11-14-24)19-16-7-5-6-12-22-20(16)25(23-19)18-9-4-3-8-17(18)21/h3-4,8-9,15,22H,2,5-7,10-14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.47 g/mol  logS: -3.3445  SlogP: 2.54177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782251  Sterimol/B1: 2.71551  Sterimol/B2: 4.54986  Sterimol/B3: 5.62746
  Sterimol/B4: 7.22841  Sterimol/L: 15.9372 
 
 Surface and Volume Properties
  Accessible surface: 613.151  Positive charged surface: 462.462  Negative charged surface: 150.689  Volume: 350.25
  Hydrophobic surface: 545.408  Hydrophilic surface: 67.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03046603
PUBCHEM-ZINC03696920