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OAKWOOD-ZINC04290695

 MMsINC code: MMs02551310
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+](C(CC)C)CC[NH2+]C(CC)C
InChI:   InChI=1/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3/p+2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.78802  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494928  Sterimol/B1: 2.50208  Sterimol/B2: 2.73611  Sterimol/B3: 3.02161
  Sterimol/B4: 5.68186  Sterimol/L: 13.9112 
 
 Surface and Volume Properties
  Accessible surface: 459.8  Positive charged surface: 372.793  Negative charged surface: 87.0075  Volume: 222.375
  Hydrophobic surface: 344.645  Hydrophilic surface: 115.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02551309
OAKWOOD-ZINC04290695