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OAKWOOD-ZINC04290710

 MMsINC code: MMs02551334
Type: Tautomer
Formula: C11H28N2+2
SMILES:   [NH2+](C(C)(C)C)CC[NH2+]CCCCC
InChI:   InChI=1/C11H26N2/c1-5-6-7-8-12-9-10-13-11(2,3)4/h12-13H,5-10H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -1.61669  SlogP: 0.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045225  Sterimol/B1: 3.06878  Sterimol/B2: 3.38228  Sterimol/B3: 3.64703
  Sterimol/B4: 3.6586  Sterimol/L: 17.2793 
 
 Surface and Volume Properties
  Accessible surface: 498.723  Positive charged surface: 419.011  Negative charged surface: 79.7114  Volume: 235.375
  Hydrophobic surface: 374.622  Hydrophilic surface: 124.101
 
 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:


MMs02551333
OAKWOOD-ZINC04290710