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PUBCHEM-ZINC05115988

 MMsINC code: MMs03203789
Type: Ionized
Formula: C16H19N4O4+
SMILES:   O1N(CCc2[nH+]c[nH]c2)C(=O)C(NC(=O)c2ccccc2O)C1C
InChI:   InChI=1/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)/p+1/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -2.52837  SlogP: 0.03777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120603  Sterimol/B1: 2.27845  Sterimol/B2: 3.57243  Sterimol/B3: 4.97606
  Sterimol/B4: 8.22361  Sterimol/L: 15.9973 
 
 Surface and Volume Properties
  Accessible surface: 588.537  Positive charged surface: 424.501  Negative charged surface: 164.036  Volume: 305.75
  Hydrophobic surface: 358.648  Hydrophilic surface: 229.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03203788
PUBCHEM-ZINC05115988