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PUBCHEM-ZINC06412505

 MMsINC code: MMs03715673
Type: Ionized
Formula: C11H27N2O2+
SMILES:   OCC(NCC([NH2+]C(CC)CO)C)CC
InChI:   InChI=1/C11H26N2O2/c1-4-10(7-14)12-6-9(3)13-11(5-2)8-15/h9-15H,4-8H2,1-3H3/p+1/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.349 g/mol  logS: -0.08012  SlogP: -0.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220678  Sterimol/B1: 2.51984  Sterimol/B2: 2.52983  Sterimol/B3: 5.53185
  Sterimol/B4: 7.36753  Sterimol/L: 12.3999 
 
 Surface and Volume Properties
  Accessible surface: 469.673  Positive charged surface: 383.569  Negative charged surface: 86.1032  Volume: 250.25
  Hydrophobic surface: 335.756  Hydrophilic surface: 133.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03715672
PUBCHEM-ZINC06412505