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PUBCHEM-ZINC03685996

 MMsINC code: MMs03041371
Type: Ionized
Formula: C26H32N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c2c(nc(cc2)C)ccc1)CCCC
InChI:   InChI=1/C26H31N3/c1-3-4-8-19-13-15-25-23(17-19)22(9-5-6-16-27)26(29-25)21-10-7-11-24-20(21)14-12-18(2)28-24/h7,10-15,17,29H,3-6,8-9,16,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.563 g/mol  logS: -7.09701  SlogP: 5.59866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116566  Sterimol/B1: 4.64968  Sterimol/B2: 5.38017  Sterimol/B3: 6.36636
  Sterimol/B4: 6.69633  Sterimol/L: 19.5093 
 
 Surface and Volume Properties
  Accessible surface: 751.739  Positive charged surface: 550.494  Negative charged surface: 193.167  Volume: 420.25
  Hydrophobic surface: 610.784  Hydrophilic surface: 140.955
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041370
PUBCHEM-ZINC03685996