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CHEMBLOCK-ZINC03899694

 MMsINC code: MMs00540921
Type: Ionized
Formula: C21H22FN2O3+
SMILES:   Fc1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H21FN2O3/c1-23(2)11-12-24-18(15-9-6-10-16(22)13-15)17(20(26)21(24)27)19(25)14-7-4-3-5-8-14/h3-10,13,18,25H,11-12H2,1-2H3/p+1/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.416 g/mol  logS: -4.03108  SlogP: 1.4874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111564  Sterimol/B1: 2.86334  Sterimol/B2: 3.86551  Sterimol/B3: 5.17994
  Sterimol/B4: 7.0823  Sterimol/L: 16.7786 
 
 Surface and Volume Properties
  Accessible surface: 620.551  Positive charged surface: 405.409  Negative charged surface: 215.143  Volume: 357.75
  Hydrophobic surface: 464.572  Hydrophilic surface: 155.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00540915
CHEMBLOCK-ZINC03899694