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ENAMINE-ZINC02649246

 MMsINC code: MMs01274216
Type: Tautomer
Formula: C13H24N2
SMILES:   n1(cccc1)C(CCCN(CC)CC)C
InChI:   InChI=1/C13H24N2/c1-4-14(5-2)10-8-9-13(3)15-11-6-7-12-15/h6-7,11-13H,4-5,8-10H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -1.00517  SlogP: 3.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089051  Sterimol/B1: 2.20297  Sterimol/B2: 3.45075  Sterimol/B3: 3.6658
  Sterimol/B4: 6.58482  Sterimol/L: 14.4796 
 
 Surface and Volume Properties
  Accessible surface: 488.415  Positive charged surface: 344.844  Negative charged surface: 143.571  Volume: 245.375
  Hydrophobic surface: 394.851  Hydrophilic surface: 93.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01274215
ENAMINE-ZINC02649246