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OAKWOOD-ZINC04290711

 MMsINC code: MMs02551336
Type: Tautomer
Formula: C12H30N2+2
SMILES:   [NH2+](C(C)(C)C)CC[NH2+]CCCCCC
InChI:   InChI=1/C12H28N2/c1-5-6-7-8-9-13-10-11-14-12(2,3)4/h13-14H,5-11H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -2.13191  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370812  Sterimol/B1: 2.76571  Sterimol/B2: 3.6332  Sterimol/B3: 3.65226
  Sterimol/B4: 3.65333  Sterimol/L: 18.5937 
 
 Surface and Volume Properties
  Accessible surface: 528.982  Positive charged surface: 447.022  Negative charged surface: 81.9596  Volume: 256.625
  Hydrophobic surface: 404.776  Hydrophilic surface: 124.206
 
 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:


MMs02551335
OAKWOOD-ZINC04290711