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PUBCHEM-ZINC05768202

 MMsINC code: MMs03380742
Type: Neutral
Formula: C10H23N2O+
SMILES:   O=C(NCCC[N+](CC)(C)C)CC
InChI:   InChI=1/C10H22N2O/c1-5-10(13)11-8-7-9-12(3,4)6-2/h5-9H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -0.26873  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583831  Sterimol/B1: 3.05994  Sterimol/B2: 3.14469  Sterimol/B3: 3.574
  Sterimol/B4: 3.57425  Sterimol/L: 15.7466 
 
 Surface and Volume Properties
  Accessible surface: 441.315  Positive charged surface: 366.199  Negative charged surface: 75.116  Volume: 214.75
  Hydrophobic surface: 309.433  Hydrophilic surface: 131.882
 
 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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Ions/Tautomers related molecules: no related molecules available.