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CHEMDIV-ZINC04992552

 MMsINC code: MMs00977607
Type: Ionized
Formula: C19H25N4O3+
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCC[NH+](CC)CC)cccc2
InChI:   InChI=1/C19H24N4O3/c1-3-22(4-2)11-7-10-20-17(24)13-23-18-14-8-5-6-9-16(14)26-19(25)15(18)12-21-23/h5-6,8-9,12H,3-4,7,10-11,13H2,1-2H3,(H,20,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -3.89267  SlogP: 0.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441041  Sterimol/B1: 2.39972  Sterimol/B2: 4.25683  Sterimol/B3: 4.67213
  Sterimol/B4: 6.45828  Sterimol/L: 18.019 
 
 Surface and Volume Properties
  Accessible surface: 651.567  Positive charged surface: 452.172  Negative charged surface: 199.395  Volume: 356
  Hydrophobic surface: 477.986  Hydrophilic surface: 173.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00977606
CHEMDIV-ZINC04992552