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PUBCHEM-ZINC05115906

 MMsINC code: MMs03203696
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9135 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: 0.107014  Sterimol/B1: 2.08509  Sterimol/B2: 4.21081  Sterimol/B3: 4.23921
  Sterimol/B4: 8.90694  Sterimol/L: 16.1523 
 
 Surface and Volume Properties
  Accessible surface: 599.549  Positive charged surface: 430.642  Negative charged surface: 168.907  Volume: 304.75
  Hydrophobic surface: 360.461  Hydrophilic surface: 239.088
 
 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:


MMs03203695
PUBCHEM-ZINC05115906