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PUBCHEM-ZINC06039671

 MMsINC code: MMs03508498
Type: Ionized
Formula: C10H23N2O+
SMILES:   O=C(NCCC[NH+](C)C)CCCC
InChI:   InChI=1/C10H22N2O/c1-4-5-7-10(13)11-8-6-9-12(2)3/h4-9H2,1-3H3,(H,11,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.76696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -1.07795  SlogP: -0.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287188  Sterimol/B1: 2.90325  Sterimol/B2: 2.96757  Sterimol/B3: 3.38878
  Sterimol/B4: 3.60878  Sterimol/L: 17.0478 
 
 Surface and Volume Properties
  Accessible surface: 478.8  Positive charged surface: 416.279  Negative charged surface: 62.5208  Volume: 220.25
  Hydrophobic surface: 348.374  Hydrophilic surface: 130.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03508497
PUBCHEM-ZINC06039671