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PUBCHEM-ZINC05114749

 MMsINC code: MMs03202986
Type: Neutral
Formula: C16H28N4O4
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(NCCN(CC)CC)cc1
InChI:   InChI=1/C16H28N4O4/c1-3-18(4-2)8-7-17-15-6-5-14(13-16(15)20(23)24)19(9-11-21)10-12-22/h5-6,13,17,21-22H,3-4,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -2.04621  SlogP: 1.1395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551584  Sterimol/B1: 2.8488  Sterimol/B2: 3.69112  Sterimol/B3: 5.32922
  Sterimol/B4: 6.61031  Sterimol/L: 16.2325 
 
 Surface and Volume Properties
  Accessible surface: 633.307  Positive charged surface: 462.658  Negative charged surface: 170.649  Volume: 336.375
  Hydrophobic surface: 402.1  Hydrophilic surface: 231.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03202987
PUBCHEM-ZINC05114749