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CHEMBLOCK-ZINC04626065

 MMsINC code: MMs00566016
Type: Ionized
Formula: C22H18F2N3O3+
SMILES:   Fc1ccc(cc1)C1N(CCc2[nH+]c[nH]c2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H17F2N3O3/c23-15-5-1-13(2-6-15)19-18(20(28)14-3-7-16(24)8-4-14)21(29)22(30)27(19)10-9-17-11-25-12-26-17/h1-8,11-12,19,29H,9-10H2,(H,25,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.4 g/mol  logS: -5.01468  SlogP: 3.02347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.278979  Sterimol/B1: 4.61992  Sterimol/B2: 4.89805  Sterimol/B3: 5.92878
  Sterimol/B4: 6.08854  Sterimol/L: 16.1222 
 
 Surface and Volume Properties
  Accessible surface: 641.44  Positive charged surface: 401.483  Negative charged surface: 239.957  Volume: 370.125
  Hydrophobic surface: 425.779  Hydrophilic surface: 215.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00566011
CHEMBLOCK-ZINC04626065