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PUBCHEM-ZINC03689821

 MMsINC code: MMs03043274
Type: Ionized
Formula: C28H27N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1cc2c(cc1)cccc2)-c1ccccc1
InChI:   InChI=1/C28H26N2/c29-17-7-6-12-25-26-19-23(20-8-2-1-3-9-20)15-16-27(26)30-28(25)24-14-13-21-10-4-5-11-22(21)18-24/h1-5,8-11,13-16,18-19,30H,6-7,12,17,29H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.538 g/mol  logS: -8.47976  SlogP: 6.21967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771204  Sterimol/B1: 3.71963  Sterimol/B2: 4.80238  Sterimol/B3: 5.52303
  Sterimol/B4: 7.78488  Sterimol/L: 20.1184 
 
 Surface and Volume Properties
  Accessible surface: 739.996  Positive charged surface: 471.637  Negative charged surface: 249.293  Volume: 417.25
  Hydrophobic surface: 637.271  Hydrophilic surface: 102.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03043273
PUBCHEM-ZINC03689821