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CHEMBLOCK-ZINC04626058

 MMsINC code: MMs00565958
Type: Ionized
Formula: C18H20N3O4+
SMILES:   O(C)c1cc(ccc1)C1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,15-16H,6-7H2,1-2H3,(H,19,20)/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -2.6129  SlogP: 0.83317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106011  Sterimol/B1: 3.44225  Sterimol/B2: 4.18765  Sterimol/B3: 4.42296
  Sterimol/B4: 8.39841  Sterimol/L: 14.4348 
 
 Surface and Volume Properties
  Accessible surface: 594.007  Positive charged surface: 433.383  Negative charged surface: 160.625  Volume: 323.625
  Hydrophobic surface: 369.652  Hydrophilic surface: 224.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00565951
CHEMBLOCK-ZINC04626058