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PUBCHEM-ZINC06411927

 MMsINC code: MMs03715108
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7882 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: 0.0407732  Sterimol/B1: 1.96943  Sterimol/B2: 2.79641  Sterimol/B3: 3.18269
  Sterimol/B4: 6.49447  Sterimol/L: 15.9687 
 
 Surface and Volume Properties
  Accessible surface: 545.36  Positive charged surface: 467.982  Negative charged surface: 77.3779  Volume: 268.375
  Hydrophobic surface: 397.765  Hydrophilic surface: 147.595
 
 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:


MMs03715107
PUBCHEM-ZINC06411927