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PUBCHEM-ZINC05688814

 MMsINC code: MMs03349217
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C1N(CCC1)CCC[NH+](C)C
InChI:   InChI=1/C9H18N2O/c1-10(2)6-4-8-11-7-3-5-9(11)12/h3-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.40655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: 0.03508  SlogP: -0.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952713  Sterimol/B1: 1.969  Sterimol/B2: 2.90213  Sterimol/B3: 3.82024
  Sterimol/B4: 4.90358  Sterimol/L: 12.6598 
 
 Surface and Volume Properties
  Accessible surface: 410.012  Positive charged surface: 357.035  Negative charged surface: 52.9779  Volume: 192
  Hydrophobic surface: 312.645  Hydrophilic surface: 97.367
 
 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:


MMs03349216
PUBCHEM-ZINC05688814