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CHEMDIV-ZINC06744279

 MMsINC code: MMs01008633
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCCCC
InChI:   InChI=1/C26H37NO2/c1-3-4-9-18-26(28,23-14-16-24(29-2)17-15-23)25(22-12-7-5-8-13-22)21-27-19-10-6-11-20-27/h5,7-8,12-17,25,28H,3-4,6,9-11,18-21H2,1-2H3/p+1/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.6125  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152254  Sterimol/B1: 2.15308  Sterimol/B2: 3.59633  Sterimol/B3: 4.49543
  Sterimol/B4: 12.8675  Sterimol/L: 16.7328 
 
 Surface and Volume Properties
  Accessible surface: 725.011  Positive charged surface: 560.019  Negative charged surface: 164.992  Volume: 440.875
  Hydrophobic surface: 663.157  Hydrophilic surface: 61.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01008632
CHEMDIV-ZINC06744279