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PUBCHEM-ZINC06411929

 MMsINC code: MMs03715110
Type: Ionized
Formula: C12H30N2O2+2
SMILES:   OCC([NH2+]CCCC[NH2+]C(CC)CO)CC
InChI:   InChI=1/C12H28N2O2/c1-3-11(9-15)13-7-5-6-8-14-12(4-2)10-16/h11-16H,3-10H2,1-2H3/p+2/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.384 g/mol  logS: -0.13206  SlogP: -1.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402156  Sterimol/B1: 2.45284  Sterimol/B2: 2.96467  Sterimol/B3: 3.02472
  Sterimol/B4: 6.48336  Sterimol/L: 15.943 
 
 Surface and Volume Properties
  Accessible surface: 547.151  Positive charged surface: 469.039  Negative charged surface: 78.1124  Volume: 271.625
  Hydrophobic surface: 393.536  Hydrophilic surface: 153.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03715109
PUBCHEM-ZINC06411929