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PUBCHEM-ZINC05514428

 MMsINC code: MMs03294019
Type: Ionized
Formula: C20H35N2O2+
SMILES:   O(CCCC)c1ccccc1C(=O)NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C20H34N2O2/c1-5-8-16-24-19-14-10-9-13-18(19)20(23)21-17(4)12-11-15-22(6-2)7-3/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3,(H,21,23)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.512 g/mol  logS: -3.88426  SlogP: 2.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134606  Sterimol/B1: 2.13267  Sterimol/B2: 2.79153  Sterimol/B3: 7.04307
  Sterimol/B4: 9.16209  Sterimol/L: 17.9459 
 
 Surface and Volume Properties
  Accessible surface: 705.235  Positive charged surface: 526.789  Negative charged surface: 178.446  Volume: 380.75
  Hydrophobic surface: 574.585  Hydrophilic surface: 130.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03294018
PUBCHEM-ZINC05514428