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CHEMDIV-ZINC06811657

 MMsINC code: MMs01039408
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C25H35NO2/c1-3-5-17-25(27,22-13-15-23(16-14-22)28-4-2)24(20-26-18-9-10-19-26)21-11-7-6-8-12-21/h6-8,11-16,24,27H,3-5,9-10,17-20H2,1-2H3/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.22272  SlogP: 4.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158033  Sterimol/B1: 2.46032  Sterimol/B2: 4.62568  Sterimol/B3: 4.80277
  Sterimol/B4: 12.2741  Sterimol/L: 17.7289 
 
 Surface and Volume Properties
  Accessible surface: 711.913  Positive charged surface: 540.956  Negative charged surface: 170.957  Volume: 421.875
  Hydrophobic surface: 630.161  Hydrophilic surface: 81.752
 
 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: 1
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Parent related molecule:


MMs01039407
CHEMDIV-ZINC06811657