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PUBCHEM-ZINC02037015

 MMsINC code: MMs02861634
Type: Neutral
Formula: C10H21N2O+
SMILES:   O=C1N(CCC1)CCC[N+](C)(C)C
InChI:   InChI=1/C10H21N2O/c1-12(2,3)9-5-8-11-7-4-6-10(11)13/h4-9H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: 0.14107  SlogP: 0.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125939  Sterimol/B1: 2.23492  Sterimol/B2: 3.06345  Sterimol/B3: 4.61073
  Sterimol/B4: 4.65616  Sterimol/L: 12.7034 
 
 Surface and Volume Properties
  Accessible surface: 421.944  Positive charged surface: 368.886  Negative charged surface: 53.0573  Volume: 206.25
  Hydrophobic surface: 324.975  Hydrophilic surface: 96.969
 
 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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Ions/Tautomers related molecules: no related molecules available.