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PUBCHEM-ZINC06146770

 MMsINC code: MMs03563431
Type: Neutral
Formula: C24H25N4O+
SMILES:   Oc1cc(N(CC)CC)ccc1C1[n+]2c([nH]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C24H24N4O/c1-3-27(4-2)16-13-14-18(22(29)15-16)24-25-19-10-6-5-9-17(19)23-26-20-11-7-8-12-21(20)28(23)24/h5-15,24H,3-4H2,1-2H3,(H2,25,26,29)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -6.17367  SlogP: 4.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21533  Sterimol/B1: 2.52264  Sterimol/B2: 4.16881  Sterimol/B3: 7.00118
  Sterimol/B4: 9.35295  Sterimol/L: 14.202 
 
 Surface and Volume Properties
  Accessible surface: 656.069  Positive charged surface: 430.631  Negative charged surface: 225.438  Volume: 384.375
  Hydrophobic surface: 500.114  Hydrophilic surface: 155.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.