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PUBCHEM-ZINC06044600

 MMsINC code: MMs03511029
Type: Neutral
Formula: C19H21FN2O2
SMILES:   Fc1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C19H21FN2O2/c1-13-7-8-17(21-11-13)18(14-4-2-6-16(20)10-14)22-9-3-5-15(12-22)19(23)24/h2,4,6-8,10-11,15,18H,3,5,9,12H2,1H3,(H,23,24)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.387 g/mol  logS: -2.67916  SlogP: 3.51062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145381  Sterimol/B1: 3.78569  Sterimol/B2: 3.9421  Sterimol/B3: 4.29295
  Sterimol/B4: 8.22069  Sterimol/L: 15.3176 
 
 Surface and Volume Properties
  Accessible surface: 566.194  Positive charged surface: 365.568  Negative charged surface: 200.625  Volume: 315.25
  Hydrophobic surface: 475.395  Hydrophilic surface: 90.799
 
 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.