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COMGENEX-ZINC06734605

 MMsINC code: MMs01197250
Type: Neutral
Formula: C26H23FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCc2c(C1)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H23FN2O/c27-21-9-5-8-19(14-21)23(24-16-28-25-11-4-3-10-22(24)25)15-26(30)29-13-12-18-6-1-2-7-20(18)17-29/h1-11,14,16,23,28H,12-13,15,17H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.481 g/mol  logS: -5.54752  SlogP: 5.68027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159158  Sterimol/B1: 3.42535  Sterimol/B2: 3.79571  Sterimol/B3: 5.54875
  Sterimol/B4: 7.87646  Sterimol/L: 17.5704 
 
 Surface and Volume Properties
  Accessible surface: 671.169  Positive charged surface: 386.674  Negative charged surface: 279.581  Volume: 389
  Hydrophobic surface: 612.619  Hydrophilic surface: 58.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.