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PUBCHEM-ZINC02928787

 MMsINC code: MMs02961178
Type: Ionized
Formula: C23H26FN2+
SMILES:   Fc1ccccc1C[NH+]1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C23H25FN2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)26(21)13-5-12-25(22)15-17-6-2-3-8-20(17)24/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.473 g/mol  logS: -5.04359  SlogP: 4.58329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118425  Sterimol/B1: 3.11301  Sterimol/B2: 3.65384  Sterimol/B3: 5.58161
  Sterimol/B4: 6.77491  Sterimol/L: 17.4017 
 
 Surface and Volume Properties
  Accessible surface: 602.271  Positive charged surface: 404.381  Negative charged surface: 192.833  Volume: 357.75
  Hydrophobic surface: 592.861  Hydrophilic surface: 9.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02961177
PUBCHEM-ZINC02928787