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PUBCHEM-ZINC05679959

 MMsINC code: MMs03345426
Type: Ionized
Formula: C26H29N4+
SMILES:   [NH+](CCc1nc(N(Cc2ccccc2)Cc2ccccc2)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C26H28N4/c1-29(2)18-17-25-27-24-16-10-9-15-23(24)26(28-25)30(19-21-11-5-3-6-12-21)20-22-13-7-4-8-14-22/h3-16H,17-20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.546 g/mol  logS: -5.64924  SlogP: 4.05637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240865  Sterimol/B1: 4.54079  Sterimol/B2: 5.17837  Sterimol/B3: 5.44516
  Sterimol/B4: 5.91186  Sterimol/L: 16.7933 
 
 Surface and Volume Properties
  Accessible surface: 669.598  Positive charged surface: 479.292  Negative charged surface: 190.306  Volume: 427.25
  Hydrophobic surface: 587.994  Hydrophilic surface: 81.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03345425
PUBCHEM-ZINC05679959