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CHEMDIV-ZINC06811627

 MMsINC code: MMs01039348
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C26H37NO2/c1-3-18-26(28,23-14-16-24(17-15-23)29-4-2)25(22-12-8-7-9-13-22)21-27-19-10-5-6-11-20-27/h7-9,12-17,25,28H,3-6,10-11,18-21H2,1-2H3/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.11104  SlogP: 4.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140815  Sterimol/B1: 2.1047  Sterimol/B2: 3.4382  Sterimol/B3: 4.74979
  Sterimol/B4: 10.6682  Sterimol/L: 16.3316 
 
 Surface and Volume Properties
  Accessible surface: 710.19  Positive charged surface: 533.426  Negative charged surface: 176.764  Volume: 438.875
  Hydrophobic surface: 631.003  Hydrophilic surface: 79.187
 
 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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MMs01039347
CHEMDIV-ZINC06811627