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CHEMDIV-ZINC06794220

 MMsINC code: MMs01024706
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCCc2ccccc2C)c1C(O)=O
InChI:   InChI=1/C26H25FN2O2/c1-18-7-2-3-9-20(18)13-14-28-16-23-22-11-4-5-12-24(22)29(25(23)26(30)31)17-19-8-6-10-21(27)15-19/h2-12,15,28H,13-14,16-17H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -5.79778  SlogP: 5.70039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419999  Sterimol/B1: 3.52053  Sterimol/B2: 3.90672  Sterimol/B3: 4.56826
  Sterimol/B4: 6.92009  Sterimol/L: 19.5713 
 
 Surface and Volume Properties
  Accessible surface: 695.261  Positive charged surface: 391.417  Negative charged surface: 299.281  Volume: 409
  Hydrophobic surface: 601.698  Hydrophilic surface: 93.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.