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ENAMINE-ZINC03177804

 MMsINC code: MMs01296445
Type: Neutral
Formula: C14H19N2O2+
SMILES:   O(C(=O)C[n+]1c2c(n(c1)CC)cccc2)CCC
InChI:   InChI=1/C14H19N2O2/c1-3-9-18-14(17)10-16-11-15(4-2)12-7-5-6-8-13(12)16/h5-8,11H,3-4,9-10H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -2.83257  SlogP: 2.4347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570554  Sterimol/B1: 2.42848  Sterimol/B2: 3.97638  Sterimol/B3: 4.36404
  Sterimol/B4: 5.87009  Sterimol/L: 15.9157 
 
 Surface and Volume Properties
  Accessible surface: 512.72  Positive charged surface: 373.323  Negative charged surface: 139.396  Volume: 256.125
  Hydrophobic surface: 398.013  Hydrophilic surface: 114.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.