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OAKWOOD-ZINC04298937

 MMsINC code: MMs02552521
Type: Tautomer
Formula: C13H30N2
SMILES:   N(CC(N)C)(CCCCC)CCCCC
InChI:   InChI=1/C13H30N2/c1-4-6-8-10-15(12-13(3)14)11-9-7-5-2/h13H,4-12,14H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -2.62584  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615035  Sterimol/B1: 2.51507  Sterimol/B2: 3.07637  Sterimol/B3: 3.22126
  Sterimol/B4: 6.64009  Sterimol/L: 17.1083 
 
 Surface and Volume Properties
  Accessible surface: 524.53  Positive charged surface: 427.052  Negative charged surface: 97.4784  Volume: 262.375
  Hydrophobic surface: 418.728  Hydrophilic surface: 105.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02552520
OAKWOOD-ZINC04298937