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NCID-ZINC01732774

 MMsINC code: MMs02355390
Type: Neutral
Formula: C10H24N2O2+2
SMILES:   OCC[N+]1(CC[N+](CC1)(CCO)C)C
InChI:   InChI=1/C10H24N2O2/c1-11(7-9-13)3-5-12(2,6-4-11)8-10-14/h13-14H,3-10H2,1-2H3/q+2/t11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.314 g/mol  logS: 1.13068  SlogP: -1.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202863  Sterimol/B1: 2.07354  Sterimol/B2: 3.47209  Sterimol/B3: 3.75798
  Sterimol/B4: 4.7413  Sterimol/L: 11.6467 
 
 Surface and Volume Properties
  Accessible surface: 399.41  Positive charged surface: 382.673  Negative charged surface: 16.7368  Volume: 215
  Hydrophobic surface: 263.45  Hydrophilic surface: 135.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.