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COMGENEX-ZINC06838050

 MMsINC code: MMs01216176
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H25FN2O2/c1-2-16-5-4-8-19-21(15-25-23(16)19)20(17-6-3-7-18(24)13-17)14-22(27)26-9-11-28-12-10-26/h3-8,13,15,20,25H,2,9-12,14H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -4.56292  SlogP: 4.25017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153195  Sterimol/B1: 3.16296  Sterimol/B2: 3.39953  Sterimol/B3: 6.29847
  Sterimol/B4: 9.20575  Sterimol/L: 16.2557 
 
 Surface and Volume Properties
  Accessible surface: 652.745  Positive charged surface: 433.5  Negative charged surface: 214.586  Volume: 371
  Hydrophobic surface: 569.208  Hydrophilic surface: 83.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.