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PUBCHEM-ZINC00279781

 MMsINC code: MMs02649782
Type: Ionized
Formula: C12H26N2+2
SMILES:   [NH+]1(CCCCC1)C1CC[NH+](CC1)CC
InChI:   InChI=1/C12H24N2/c1-2-13-10-6-12(7-11-13)14-8-4-3-5-9-14/h12H,2-11H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -0.97128  SlogP: -0.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674584  Sterimol/B1: 2.5576  Sterimol/B2: 3.12337  Sterimol/B3: 3.64458
  Sterimol/B4: 4.44745  Sterimol/L: 14.5809 
 
 Surface and Volume Properties
  Accessible surface: 444.172  Positive charged surface: 395.906  Negative charged surface: 48.2656  Volume: 234
  Hydrophobic surface: 380.623  Hydrophilic surface: 63.549
 
 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:


MMs02649781
PUBCHEM-ZINC00279781