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PUBCHEM-ZINC03738924

 MMsINC code: MMs03065560
Type: Ionized
Formula: C26H27N2O2+
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O2/c1-17-11-12-22-21(15-17)19-13-14-27-24(25(19)28-22)20-9-6-10-23(29-2)26(20)30-16-18-7-4-3-5-8-18/h3-12,15,24,27-28H,13-14,16H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.83816  SlogP: 4.63469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997745  Sterimol/B1: 4.10542  Sterimol/B2: 4.39841  Sterimol/B3: 6.231
  Sterimol/B4: 6.762  Sterimol/L: 16.3517 
 
 Surface and Volume Properties
  Accessible surface: 673.881  Positive charged surface: 471.983  Negative charged surface: 196.414  Volume: 408.25
  Hydrophobic surface: 626.835  Hydrophilic surface: 47.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03065559
PUBCHEM-ZINC03738924