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PUBCHEM-ZINC06412483

 MMsINC code: MMs03715650
Type: Ionized
Formula: C11H28N2O2+2
SMILES:   OCC([NH2+]CCC[NH2+]C(CC)CO)CC
InChI:   InChI=1/C11H26N2O2/c1-3-10(8-14)12-6-5-7-13-11(4-2)9-15/h10-15H,3-9H2,1-2H3/p+2/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.357 g/mol  logS: 0.06971  SlogP: -1.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886249  Sterimol/B1: 2.13029  Sterimol/B2: 3.37744  Sterimol/B3: 4.57927
  Sterimol/B4: 5.65606  Sterimol/L: 15.1315 
 
 Surface and Volume Properties
  Accessible surface: 515.339  Positive charged surface: 439.987  Negative charged surface: 75.3516  Volume: 253.125
  Hydrophobic surface: 356.153  Hydrophilic surface: 159.186
 
 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:


MMs03715649
PUBCHEM-ZINC06412483