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PUBCHEM-ZINC03689368

 MMsINC code: MMs03043045
Type: Ionized
Formula: C26H38N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(N(CC)CC)cc1)c(ccc2)CCCC
InChI:   InChI=1/C26H37N3/c1-4-7-11-20-12-10-14-24-23(13-8-9-19-27)26(28-25(20)24)21-15-17-22(18-16-21)29(5-2)6-3/h10,12,14-18,28H,4-9,11,13,19,27H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.611 g/mol  logS: -6.46346  SlogP: 5.58824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914611  Sterimol/B1: 3.18376  Sterimol/B2: 3.65401  Sterimol/B3: 4.95421
  Sterimol/B4: 10.6958  Sterimol/L: 16.6191 
 
 Surface and Volume Properties
  Accessible surface: 788.617  Positive charged surface: 600.299  Negative charged surface: 182.919  Volume: 443.125
  Hydrophobic surface: 616.815  Hydrophilic surface: 171.802
 
 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:


MMs03043044
PUBCHEM-ZINC03689368