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PUBCHEM-ZINC05352816

 MMsINC code: MMs03245948
Type: Ionized
Formula: C20H38N2O2+2
SMILES:   O(CCC[NH2+]C(C)(C)C)c1cc(OCCC[NH2+]C(C)(C)C)ccc1
InChI:   InChI=1/C20H36N2O2/c1-19(2,3)21-12-8-14-23-17-10-7-11-18(16-17)24-15-9-13-22-20(4,5)6/h7,10-11,16,21-22H,8-9,12-15H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.536 g/mol  logS: -3.33754  SlogP: 1.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187448  Sterimol/B1: 2.39856  Sterimol/B2: 4.23812  Sterimol/B3: 4.91125
  Sterimol/B4: 5.355  Sterimol/L: 23.6612 
 
 Surface and Volume Properties
  Accessible surface: 733.243  Positive charged surface: 558.045  Negative charged surface: 175.198  Volume: 385.125
  Hydrophobic surface: 587.187  Hydrophilic surface: 146.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03245947
PUBCHEM-ZINC05352816