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PUBCHEM-ZINC05582309

 MMsINC code: MMs03313699
Type: Tautomer
Formula: C24H31N6O+
SMILES:   O=C1c2c3[n+](-c4c1cccc4)c[nH]c3ccc2NCCCN1CCN(CC1)CCCN
InChI:   InChI=1/C24H30N6O/c25-9-3-11-28-13-15-29(16-14-28)12-4-10-26-19-7-8-20-23-22(19)24(31)18-5-1-2-6-21(18)30(23)17-27-20/h1-2,5-8,17H,3-4,9-16,25H2,(H,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.553 g/mol  logS: -3.76135  SlogP: 1.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222534  Sterimol/B1: 2.53786  Sterimol/B2: 3.08568  Sterimol/B3: 4.24996
  Sterimol/B4: 9.48295  Sterimol/L: 21.4622 
 
 Surface and Volume Properties
  Accessible surface: 743.411  Positive charged surface: 587.623  Negative charged surface: 155.788  Volume: 417.625
  Hydrophobic surface: 554.261  Hydrophilic surface: 189.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03313698
PUBCHEM-ZINC05582309