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COMGENEX-ZINC06801762

 MMsINC code: MMs01211140
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C(=O)C
InChI:   InChI=1/C22H28FN3O4/c1-16(27)24-10-12-25(13-11-24)21(29)19-15-30-22(8-3-2-4-9-22)26(19)20(28)17-6-5-7-18(23)14-17/h5-7,14,19H,2-4,8-13,15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=321.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -3.82794  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964988  Sterimol/B1: 2.93508  Sterimol/B2: 3.19025  Sterimol/B3: 4.69056
  Sterimol/B4: 8.19205  Sterimol/L: 16.3858 
 
 Surface and Volume Properties
  Accessible surface: 600.4  Positive charged surface: 412.351  Negative charged surface: 188.049  Volume: 378.5
  Hydrophobic surface: 533.706  Hydrophilic surface: 66.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.