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OAKWOOD-ZINC04716589

 MMsINC code: MMs02553489
Type: Tautomer
Formula: C12H28N2+2
SMILES:   [NH2+](CC[NH2+]CCCC)C1CCCCC1
InChI:   InChI=1/C12H26N2/c1-2-3-9-13-10-11-14-12-7-5-4-6-8-12/h12-14H,2-11H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.59098  SlogP: 0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322212  Sterimol/B1: 2.82412  Sterimol/B2: 3.20332  Sterimol/B3: 3.41223
  Sterimol/B4: 4.23592  Sterimol/L: 17.705 
 
 Surface and Volume Properties
  Accessible surface: 505.638  Positive charged surface: 442.751  Negative charged surface: 62.8862  Volume: 245.875
  Hydrophobic surface: 424.433  Hydrophilic surface: 81.205
 
 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:


MMs02553488
OAKWOOD-ZINC04716589