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PUBCHEM-ZINC03634819

 MMsINC code: MMs03029126
Type: Ionized
Formula: C14H27N2O+
SMILES:   O=C1N(CCC1)CCCCCC[NH+]1CCCC1
InChI:   InChI=1/C14H26N2O/c17-14-8-7-13-16(14)12-4-2-1-3-9-15-10-5-6-11-15/h1-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -1.12261  SlogP: 0.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429049  Sterimol/B1: 2.32076  Sterimol/B2: 3.28944  Sterimol/B3: 3.64648
  Sterimol/B4: 4.749  Sterimol/L: 17.7978 
 
 Surface and Volume Properties
  Accessible surface: 542.141  Positive charged surface: 457.796  Negative charged surface: 84.3441  Volume: 270.25
  Hydrophobic surface: 472.691  Hydrophilic surface: 69.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03029125
PUBCHEM-ZINC03634819