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PUBCHEM-ZINC03687784

 MMsINC code: MMs03042285
Type: Ionized
Formula: C24H27FN3O+
SMILES:   Fc1c2[nH]c(-c3c4c(nc(cc4)C)c(OCC)cc3)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C24H26FN3O/c1-3-29-21-13-12-18(19-11-10-15(2)27-24(19)21)22-16(7-4-5-14-26)17-8-6-9-20(25)23(17)28-22/h6,8-13,28H,3-5,7,14,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.498 g/mol  logS: -5.75  SlogP: 4.79389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283394  Sterimol/B1: 2.4476  Sterimol/B2: 5.429  Sterimol/B3: 7.94917
  Sterimol/B4: 8.12184  Sterimol/L: 16.7807 
 
 Surface and Volume Properties
  Accessible surface: 708.443  Positive charged surface: 504.962  Negative charged surface: 196.936  Volume: 395
  Hydrophobic surface: 570.396  Hydrophilic surface: 138.047
 
 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:


MMs03042284
PUBCHEM-ZINC03687784