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ASINEX-ZINC04375290

 MMsINC code: MMs00328098
Type: Ionized
Formula: C27H27N4O+
SMILES:   O=C(N(c1cc2c(cc1)cccc2)c1ccccc1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C27H26N4O/c32-27(21-29-16-18-30(19-17-29)26-12-6-7-15-28-26)31(24-10-2-1-3-11-24)25-14-13-22-8-4-5-9-23(22)20-25/h1-15,20H,16-19,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.54 g/mol  logS: -5.97993  SlogP: 3.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589607  Sterimol/B1: 2.50011  Sterimol/B2: 3.30475  Sterimol/B3: 5.11268
  Sterimol/B4: 11.8113  Sterimol/L: 19.6889 
 
 Surface and Volume Properties
  Accessible surface: 736.698  Positive charged surface: 474.964  Negative charged surface: 249.986  Volume: 434.625
  Hydrophobic surface: 675.198  Hydrophilic surface: 61.5
 
 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:


MMs00328097
ASINEX-ZINC04375290