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NCID-ZINC01717256

 MMsINC code: MMs02342744
Type: Ionized
Formula: C11H26NO+
SMILES:   OC(C[NH2+]C(CCCCC)C)(C)C
InChI:   InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-9-11(3,4)13/h10,12-13H,5-9H2,1-4H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -2.18682  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877947  Sterimol/B1: 2.77957  Sterimol/B2: 3.46948  Sterimol/B3: 3.65426
  Sterimol/B4: 6.54652  Sterimol/L: 13.9565 
 
 Surface and Volume Properties
  Accessible surface: 472.701  Positive charged surface: 378.475  Negative charged surface: 94.2261  Volume: 229.875
  Hydrophobic surface: 360.091  Hydrophilic surface: 112.61
 
 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:


MMs02342743
NCID-ZINC01717256