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COMGENEX-ZINC04927029

 MMsINC code: MMs01170230
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CCCOC)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C24H28FN3O3/c1-30-15-5-14-28(24(29)26-21-9-11-23(31-2)12-10-21)18-22-8-4-13-27(22)17-19-6-3-7-20(25)16-19/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -4.03792  SlogP: 5.2875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866167  Sterimol/B1: 2.21626  Sterimol/B2: 4.16479  Sterimol/B3: 5.42972
  Sterimol/B4: 11.6891  Sterimol/L: 19.8333 
 
 Surface and Volume Properties
  Accessible surface: 745.581  Positive charged surface: 498.123  Negative charged surface: 247.458  Volume: 419.5
  Hydrophobic surface: 674.493  Hydrophilic surface: 71.088
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.