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PUBCHEM-ZINC06855271

 MMsINC code: MMs03875125
Type: Ionized
Formula: C9H22N2O+2
SMILES:   OCC1CCC[NH+](C1)CCC[NH3+]
InChI:   InChI=1/C9H20N2O/c10-4-2-6-11-5-1-3-9(7-11)8-12/h9,12H,1-8,10H2/p+2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.288 g/mol  logS: 0.24105  SlogP: -2.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685619  Sterimol/B1: 2.47351  Sterimol/B2: 2.84249  Sterimol/B3: 3.21221
  Sterimol/B4: 5.79867  Sterimol/L: 13.689 
 
 Surface and Volume Properties
  Accessible surface: 416.619  Positive charged surface: 377.548  Negative charged surface: 39.0719  Volume: 197.625
  Hydrophobic surface: 270.534  Hydrophilic surface: 146.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03875124
PUBCHEM-ZINC06855271