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PUBCHEM-ZINC06583653

 MMsINC code: MMs03808894
Type: Ionized
Formula: C22H34N5+3
SMILES:   [NH+](CCCNc1c2c(nc3c1cccc3)cccc2)(CCC[NH3+])CCC[NH3+]
InChI:   InChI=1/C22H31N5/c23-12-5-15-27(16-6-13-24)17-7-14-25-22-18-8-1-3-10-20(18)26-21-11-4-2-9-19(21)22/h1-4,8-11H,5-7,12-17,23-24H2,(H,25,26)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.549 g/mol  logS: -3.42931  SlogP: 0.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530428  Sterimol/B1: 2.43952  Sterimol/B2: 3.56164  Sterimol/B3: 4.77985
  Sterimol/B4: 9.51478  Sterimol/L: 16.9836 
 
 Surface and Volume Properties
  Accessible surface: 737.658  Positive charged surface: 574.768  Negative charged surface: 152.614  Volume: 402.5
  Hydrophobic surface: 512.964  Hydrophilic surface: 224.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs03808893
PUBCHEM-ZINC06583653