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ENAMINE-ZINC03290522

 MMsINC code: MMs01353007
Type: Ionized
Formula: C22H28F2N3O2+
SMILES:   Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)NCC([NH+](C)C)c1ccccc1
InChI:   InChI=1/C22H27F2N3O2/c1-14(2)20(26-21(28)19-16(23)11-8-12-17(19)24)22(29)25-13-18(27(3)4)15-9-6-5-7-10-15/h5-12,14,18,20H,13H2,1-4H3,(H,25,29)(H,26,28)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.481 g/mol  logS: -4.66569  SlogP: 1.8167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870538  Sterimol/B1: 2.64497  Sterimol/B2: 2.68119  Sterimol/B3: 4.88896
  Sterimol/B4: 9.45088  Sterimol/L: 17.0423 
 
 Surface and Volume Properties
  Accessible surface: 676.647  Positive charged surface: 456.033  Negative charged surface: 220.614  Volume: 394.25
  Hydrophobic surface: 576.141  Hydrophilic surface: 100.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01353006
ENAMINE-ZINC03290522