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PUBCHEM-ZINC06256349

 MMsINC code: MMs03641821
Type: Ionized
Formula: C19H22FN2O3+
SMILES:   Fc1cc(C([NH+]2CCCC2C(O)=O)c2ncc(cc2)C)c(OC)cc1
InChI:   InChI=1/C19H21FN2O3/c1-12-5-7-15(21-11-12)18(22-9-3-4-16(22)19(23)24)14-10-13(20)6-8-17(14)25-2/h5-8,10-11,16,18H,3-4,9H2,1-2H3,(H,23,24)/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.394 g/mol  logS: -2.94867  SlogP: 1.85452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27279  Sterimol/B1: 2.32839  Sterimol/B2: 4.46373  Sterimol/B3: 5.53949
  Sterimol/B4: 8.58017  Sterimol/L: 13.2939 
 
 Surface and Volume Properties
  Accessible surface: 587.523  Positive charged surface: 397.191  Negative charged surface: 190.333  Volume: 332.75
  Hydrophobic surface: 506.916  Hydrophilic surface: 80.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs03641820
PUBCHEM-ZINC06256349