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PUBCHEM-ZINC01844933

 MMsINC code: MMs02823477
Type: Neutral
Formula: C8H19N2O+
SMILES:   O=C(NCC[N+](CC)(C)C)C
InChI:   InChI=1/C8H18N2O/c1-5-10(3,4)7-6-9-8(2)11/h5-7H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: 0.13481  SlogP: 0.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102271  Sterimol/B1: 2.81214  Sterimol/B2: 3.5735  Sterimol/B3: 3.57475
  Sterimol/B4: 3.68219  Sterimol/L: 13.1223 
 
 Surface and Volume Properties
  Accessible surface: 381.712  Positive charged surface: 303.64  Negative charged surface: 78.0722  Volume: 180.125
  Hydrophobic surface: 265  Hydrophilic surface: 116.712
 
 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.