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PUBCHEM-ZINC05593081

 MMsINC code: MMs03317090
Type: Neutral
Formula: C28H31N2O2+
SMILES:   O(CC)c1ccc(cc1)C1(O)N(C2=[N+](C1)CCCCC2)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C28H31N2O2/c1-2-32-26-18-14-24(15-19-26)28(31)21-29-20-8-4-7-11-27(29)30(28)25-16-12-23(13-17-25)22-9-5-3-6-10-22/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3/q+1/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.568 g/mol  logS: -6.65557  SlogP: 5.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235946  Sterimol/B1: 1.969  Sterimol/B2: 3.36056  Sterimol/B3: 6.44571
  Sterimol/B4: 12.7025  Sterimol/L: 16.6382 
 
 Surface and Volume Properties
  Accessible surface: 723.45  Positive charged surface: 474.573  Negative charged surface: 238.776  Volume: 438
  Hydrophobic surface: 649.907  Hydrophilic surface: 73.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.