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CHEMDIV-ZINC06793903

 MMsINC code: MMs01024591
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(cccc2)c(CNCC(C)c2ccccc2)c1C(O)=O
InChI:   InChI=1/C26H25FN2O2/c1-18(20-7-3-2-4-8-20)15-28-16-23-22-9-5-6-10-24(22)29(25(23)26(30)31)17-19-11-13-21(27)14-12-19/h2-14,18,28H,15-17H2,1H3,(H,30,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -5.52563  SlogP: 5.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557507  Sterimol/B1: 2.46718  Sterimol/B2: 4.90299  Sterimol/B3: 4.96448
  Sterimol/B4: 6.67138  Sterimol/L: 19.4136 
 
 Surface and Volume Properties
  Accessible surface: 687.069  Positive charged surface: 397.887  Negative charged surface: 284.993  Volume: 408.875
  Hydrophobic surface: 578.755  Hydrophilic surface: 108.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.