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PUBCHEM-ZINC05962772

 MMsINC code: MMs03463048
Type: Ionized
Formula: C14H33N2O2+
SMILES:   OCC(NCC[NH2+]C(CC(C)C)CO)CC(C)C
InChI:   InChI=1/C14H32N2O2/c1-11(2)7-13(9-17)15-5-6-16-14(10-18)8-12(3)4/h11-18H,5-10H2,1-4H3/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.43 g/mol  logS: -1.81379  SlogP: -0.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074016  Sterimol/B1: 2.38426  Sterimol/B2: 3.21043  Sterimol/B3: 4.58848
  Sterimol/B4: 6.75345  Sterimol/L: 15.7973 
 
 Surface and Volume Properties
  Accessible surface: 577.922  Positive charged surface: 461.705  Negative charged surface: 116.217  Volume: 303.625
  Hydrophobic surface: 406.44  Hydrophilic surface: 171.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03463047
PUBCHEM-ZINC05962772