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PUBCHEM-ZINC05925914

 MMsINC code: MMs03446589
Type: Neutral
Formula: C21H23FN2O2
SMILES:   Fc1ccc(cc1)C(NC(=O)C(CC)c1noc2c1cccc2)(CC)C
InChI:   InChI=1/C21H23FN2O2/c1-4-16(19-17-8-6-7-9-18(17)26-24-19)20(25)23-21(3,5-2)14-10-12-15(22)13-11-14/h6-13,16H,4-5H2,1-3H3,(H,23,25)/t16-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.425 g/mol  logS: -5.87449  SlogP: 5.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114752  Sterimol/B1: 2.51126  Sterimol/B2: 4.09856  Sterimol/B3: 4.37327
  Sterimol/B4: 7.90884  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 599.763  Positive charged surface: 328.892  Negative charged surface: 267.825  Volume: 346.25
  Hydrophobic surface: 513.953  Hydrophilic surface: 85.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.