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PUBCHEM-ZINC06045810

 MMsINC code: MMs03512349
Type: Neutral
Formula: C22H21FN2O2
SMILES:   Fc1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H21FN2O2/c23-18-10-8-15(9-11-18)21(25-12-4-3-7-20(25)22(26)27)17-13-16-5-1-2-6-19(16)24-14-17/h1-2,5-6,8-11,13-14,20-21H,3-4,7,12H2,(H,26,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.42 g/mol  logS: -4.65774  SlogP: 4.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196851  Sterimol/B1: 2.99757  Sterimol/B2: 5.39341  Sterimol/B3: 5.81199
  Sterimol/B4: 6.55258  Sterimol/L: 14.0632 
 
 Surface and Volume Properties
  Accessible surface: 575.723  Positive charged surface: 351.613  Negative charged surface: 219.676  Volume: 341.75
  Hydrophobic surface: 498.411  Hydrophilic surface: 77.312
 
 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.