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CHEMBRIDGE-ZINC01166016

 MMsINC code: MMs00677887
Type: Ionized
Formula: C21H21F2N2O3+
SMILES:   Fc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(F)cc1
InChI:   InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,18,26H,11-12H2,1-2H3/p+1/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -4.32606  SlogP: 1.6265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107166  Sterimol/B1: 2.87387  Sterimol/B2: 3.89602  Sterimol/B3: 4.91466
  Sterimol/B4: 7.27194  Sterimol/L: 17.0643 
 
 Surface and Volume Properties
  Accessible surface: 625.563  Positive charged surface: 395.783  Negative charged surface: 229.78  Volume: 359
  Hydrophobic surface: 470.057  Hydrophilic surface: 155.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00677881
CHEMBRIDGE-ZINC01166016