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PUBCHEM-ZINC02043374

 MMsINC code: MMs02864028
Type: Ionized
Formula: C12H30N2+2
SMILES:   [NH2+](CCCC[NH2+]CCCC)CCCC
InChI:   InChI=1/C12H28N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h13-14H,3-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -1.56758  SlogP: 0.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176456  Sterimol/B1: 2.32742  Sterimol/B2: 2.37814  Sterimol/B3: 2.38714
  Sterimol/B4: 3.14178  Sterimol/L: 21.0112 
 
 Surface and Volume Properties
  Accessible surface: 552.905  Positive charged surface: 481.955  Negative charged surface: 70.9503  Volume: 259.625
  Hydrophobic surface: 444.01  Hydrophilic surface: 108.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02864027
PUBCHEM-ZINC02043374