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PUBCHEM-ZINC06045846

 MMsINC code: MMs03512396
Type: Neutral
Formula: C21H19FN2O2
SMILES:   Fc1ccc(cc1)C(N1CCCC1C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19FN2O2/c22-16-10-7-15(8-11-16)20(24-13-3-6-19(24)21(25)26)18-12-9-14-4-1-2-5-17(14)23-18/h1-2,4-5,7-12,19-20H,3,6,13H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.393 g/mol  logS: -4.60889  SlogP: 4.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199196  Sterimol/B1: 4.26505  Sterimol/B2: 4.43602  Sterimol/B3: 5.62706
  Sterimol/B4: 6.29042  Sterimol/L: 14.0703 
 
 Surface and Volume Properties
  Accessible surface: 562.961  Positive charged surface: 334.026  Negative charged surface: 223.816  Volume: 327.75
  Hydrophobic surface: 499.988  Hydrophilic surface: 62.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.