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KEYORGANICS-ZINC04049831

 MMsINC code: MMs02118478
Type: Neutral
Formula: C22H25F2N3O3
SMILES:   Fc1cc(ccc1)C(NC(=O)CN1CCN(CC1)c1ccc(F)cc1)CC(OC)=O
InChI:   InChI=1/C22H25F2N3O3/c1-30-22(29)14-20(16-3-2-4-18(24)13-16)25-21(28)15-26-9-11-27(12-10-26)19-7-5-17(23)6-8-19/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.456 g/mol  logS: -4.17954  SlogP: 2.6029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619855  Sterimol/B1: 1.9949  Sterimol/B2: 3.07179  Sterimol/B3: 4.7241
  Sterimol/B4: 11.0674  Sterimol/L: 18.6275 
 
 Surface and Volume Properties
  Accessible surface: 701.358  Positive charged surface: 463.48  Negative charged surface: 237.878  Volume: 386.375
  Hydrophobic surface: 628.002  Hydrophilic surface: 73.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02118479
KEYORGANICS-ZINC04049831