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NCID-ZINC01604122

 MMsINC code: MMs02256647
Type: Ionized
Formula: C12H30N2O2+2
SMILES:   OCC[NH+](C(C)C)CC[NH+](C(C)C)CCO
InChI:   InChI=1/C12H28N2O2/c1-11(2)13(7-9-15)5-6-14(8-10-16)12(3)4/h11-12,15-16H,5-10H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.384 g/mol  logS: -0.2413  SlogP: -2.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280235  Sterimol/B1: 2.64665  Sterimol/B2: 4.19039  Sterimol/B3: 4.32209
  Sterimol/B4: 6.61963  Sterimol/L: 11.508 
 
 Surface and Volume Properties
  Accessible surface: 499.299  Positive charged surface: 418.261  Negative charged surface: 81.0387  Volume: 270.625
  Hydrophobic surface: 345.432  Hydrophilic surface: 153.867
 
 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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Parent related molecule:


MMs02256646
NCID-ZINC01604122