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PUBCHEM-ZINC03688766

 MMsINC code: MMs03042749
Type: Ionized
Formula: C26H37N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H36N2O2/c1-6-29-23-14-11-18(16-24(23)30-7-2)25-20(10-8-9-15-27)21-17-19(26(3,4)5)12-13-22(21)28-25/h11-14,16-17,28H,6-10,15,27H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -6.95026  SlogP: 5.49437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131438  Sterimol/B1: 2.5375  Sterimol/B2: 5.11916  Sterimol/B3: 7.59944
  Sterimol/B4: 7.91954  Sterimol/L: 19.4488 
 
 Surface and Volume Properties
  Accessible surface: 804.198  Positive charged surface: 621.59  Negative charged surface: 177.504  Volume: 446.125
  Hydrophobic surface: 605.462  Hydrophilic surface: 198.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042748
PUBCHEM-ZINC03688766