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NCID-ZINC01723262

 MMsINC code: MMs02347565
Type: Ionized
Formula: C12H30N2O+2
SMILES:   O(CC[NH+](CC)CC)CC[NH+](CC)CC
InChI:   InChI=1/C12H28N2O/c1-5-13(6-2)9-11-15-12-10-14(7-3)8-4/h5-12H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.385 g/mol  logS: -0.78902  SlogP: -1.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24566  Sterimol/B1: 2.0558  Sterimol/B2: 4.02471  Sterimol/B3: 4.71556
  Sterimol/B4: 5.49218  Sterimol/L: 12.141 
 
 Surface and Volume Properties
  Accessible surface: 477.226  Positive charged surface: 407.615  Negative charged surface: 69.6109  Volume: 264.5
  Hydrophobic surface: 375.462  Hydrophilic surface: 101.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02347564
NCID-ZINC01723262