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COMGENEX-ZINC06713650

 MMsINC code: MMs01192471
Type: Neutral
Formula: C26H25FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(C)c1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H25FN2O/c1-18(19-9-4-3-5-10-19)28-26(30)16-23(20-11-8-12-21(27)15-20)24-17-29(2)25-14-7-6-13-22(24)25/h3-15,17-18,23H,16H2,1-2H3,(H,28,30)/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.497 g/mol  logS: -5.69086  SlogP: 6.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168503  Sterimol/B1: 2.45578  Sterimol/B2: 2.80481  Sterimol/B3: 7.20433
  Sterimol/B4: 8.34115  Sterimol/L: 17.8022 
 
 Surface and Volume Properties
  Accessible surface: 709.047  Positive charged surface: 414.36  Negative charged surface: 289.546  Volume: 401.25
  Hydrophobic surface: 660.979  Hydrophilic surface: 48.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.