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OAKWOOD-ZINC02549443

 MMsINC code: MMs02545759
Type: Tautomer
Formula: C13H32N2+2
SMILES:   [NH+](CC([NH3+])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/p+2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.413 g/mol  logS: -2.57706  SlogP: 0.8821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097638  Sterimol/B1: 2.4685  Sterimol/B2: 3.38338  Sterimol/B3: 3.43265
  Sterimol/B4: 9.59348  Sterimol/L: 15.3585 
 
 Surface and Volume Properties
  Accessible surface: 551.839  Positive charged surface: 466.787  Negative charged surface: 85.0515  Volume: 277.375
  Hydrophobic surface: 423.075  Hydrophilic surface: 128.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02545758
OAKWOOD-ZINC02549443