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CHEMDIV-ZINC06744291

 MMsINC code: MMs01008637
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3023 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: 0.147262  Sterimol/B1: 3.20181  Sterimol/B2: 4.60459  Sterimol/B3: 6.21185
  Sterimol/B4: 9.77241  Sterimol/L: 16.4793 
 
 Surface and Volume Properties
  Accessible surface: 719.575  Positive charged surface: 562.897  Negative charged surface: 156.678  Volume: 439.25
  Hydrophobic surface: 659.727  Hydrophilic surface: 59.848
 
 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:


MMs01008636
CHEMDIV-ZINC06744291