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NCID-ZINC01714554

 MMsINC code: MMs02340668
Type: Ionized
Formula: C13H30NO+
SMILES:   OCC([NH2+]C(CCCC)CCCC)CC
InChI:   InChI=1/C13H29NO/c1-4-7-9-13(10-8-5-2)14-12(6-3)11-15/h12-15H,4-11H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.389 g/mol  logS: -2.77837  SlogP: 2.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104135  Sterimol/B1: 3.44146  Sterimol/B2: 3.44619  Sterimol/B3: 3.83904
  Sterimol/B4: 6.03465  Sterimol/L: 14.6539 
 
 Surface and Volume Properties
  Accessible surface: 506.382  Positive charged surface: 414.562  Negative charged surface: 91.8196  Volume: 267.75
  Hydrophobic surface: 402.316  Hydrophilic surface: 104.066
 
 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:


MMs02340667
NCID-ZINC01714554