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PUBCHEM-ZINC06045848

 MMsINC code: MMs03512399
Type: Ionized
Formula: C21H20FN2O2+
SMILES:   Fc1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19FN2O2/c22-16-7-3-6-15(13-16)20(24-12-4-9-19(24)21(25)26)18-11-10-14-5-1-2-8-17(14)23-18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.401 g/mol  logS: -4.5845  SlogP: 2.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20107  Sterimol/B1: 4.20685  Sterimol/B2: 4.30504  Sterimol/B3: 5.11228
  Sterimol/B4: 6.57619  Sterimol/L: 13.6378 
 
 Surface and Volume Properties
  Accessible surface: 575.551  Positive charged surface: 334.702  Negative charged surface: 234.592  Volume: 336.25
  Hydrophobic surface: 496.96  Hydrophilic surface: 78.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03512398
PUBCHEM-ZINC06045848