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COMGENEX-ZINC06724519

 MMsINC code: MMs01195142
Type: Neutral
Formula: C22H25FN2O3
SMILES:   Fc1cc(ccc1)Cn1c2c(cc1C(=O)NCCCOC)c(OCC)ccc2
InChI:   InChI=1/C22H25FN2O3/c1-3-28-21-10-5-9-19-18(21)14-20(22(26)24-11-6-12-27-2)25(19)15-16-7-4-8-17(23)13-16/h4-5,7-10,13-14H,3,6,11-12,15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.451 g/mol  logS: -4.65272  SlogP: 4.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585849  Sterimol/B1: 2.37131  Sterimol/B2: 3.31404  Sterimol/B3: 4.65129
  Sterimol/B4: 9.40066  Sterimol/L: 19.7197 
 
 Surface and Volume Properties
  Accessible surface: 676.302  Positive charged surface: 448.529  Negative charged surface: 221.967  Volume: 376.25
  Hydrophobic surface: 588.31  Hydrophilic surface: 87.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.