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ENAMINE-ZINC04728656

 MMsINC code: MMs01551257
Type: Ionized
Formula: C12H28NO+
SMILES:   OC(CCCC([NH2+]CC(C)C)C)(C)C
InChI:   InChI=1/C12H27NO/c1-10(2)9-13-11(3)7-6-8-12(4,5)14/h10-11,13-14H,6-9H2,1-5H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.362 g/mol  logS: -1.44824  SlogP: 1.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821396  Sterimol/B1: 3.31171  Sterimol/B2: 3.36328  Sterimol/B3: 3.39137
  Sterimol/B4: 6.46697  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 493.215  Positive charged surface: 386.436  Negative charged surface: 106.779  Volume: 248.25
  Hydrophobic surface: 359.003  Hydrophilic surface: 134.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01551256
ENAMINE-ZINC04728656