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COMGENEX-ZINC06776552

 MMsINC code: MMs01208799
Type: Neutral
Formula: C22H27FN2O3
SMILES:   Fc1ccccc1Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C22H27FN2O3/c1-4-28-22(27)18-9-7-11-24(13-18)21(26)20-15(2)12-16(3)25(20)14-17-8-5-6-10-19(17)23/h5-6,8,10,12,18H,4,7,9,11,13-14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.467 g/mol  logS: -3.49615  SlogP: 3.97404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169907  Sterimol/B1: 3.62319  Sterimol/B2: 4.96439  Sterimol/B3: 5.93369
  Sterimol/B4: 7.02849  Sterimol/L: 16.3833 
 
 Surface and Volume Properties
  Accessible surface: 649.226  Positive charged surface: 432.684  Negative charged surface: 216.542  Volume: 380.125
  Hydrophobic surface: 570.946  Hydrophilic surface: 78.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.