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COMGENEX-ZINC06712298

 MMsINC code: MMs01191790
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(cc1C(=O)NC(C)c1ccccc1)c(OCC)ccc2
InChI:   InChI=1/C26H25FN2O2/c1-3-31-25-14-8-13-23-22(25)16-24(29(23)17-19-9-7-12-21(27)15-19)26(30)28-18(2)20-10-5-4-6-11-20/h4-16,18H,3,17H2,1-2H3,(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -6.40342  SlogP: 6.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823126  Sterimol/B1: 2.80392  Sterimol/B2: 3.12852  Sterimol/B3: 5.13359
  Sterimol/B4: 8.58154  Sterimol/L: 18.3567 
 
 Surface and Volume Properties
  Accessible surface: 677.437  Positive charged surface: 392.246  Negative charged surface: 280.084  Volume: 406.75
  Hydrophobic surface: 586.587  Hydrophilic surface: 90.85
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.