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PUBCHEM-ZINC03687785

 MMsINC code: MMs03042287
Type: Ionized
Formula: C23H25FN3O+
SMILES:   Fc1c2[nH]c(-c3c4c(nccc4)c(OCC)cc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C23H24FN3O/c1-2-28-20-12-11-18(17-9-6-14-26-23(17)20)21-15(7-3-4-13-25)16-8-5-10-19(24)22(16)27-21/h5-6,8-12,14,27H,2-4,7,13,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -5.43661  SlogP: 4.48547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204729  Sterimol/B1: 2.8184  Sterimol/B2: 4.89532  Sterimol/B3: 6.9712
  Sterimol/B4: 8.39697  Sterimol/L: 17.0565 
 
 Surface and Volume Properties
  Accessible surface: 675.233  Positive charged surface: 488.461  Negative charged surface: 180.227  Volume: 379.375
  Hydrophobic surface: 532.398  Hydrophilic surface: 142.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042286
PUBCHEM-ZINC03687785