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COMGENEX-ZINC06838051

 MMsINC code: MMs01216177
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H25FN2O2/c1-2-16-5-4-8-19-21(15-25-23(16)19)20(17-6-3-7-18(24)13-17)14-22(27)26-9-11-28-12-10-26/h3-8,13,15,20,25H,2,9-12,14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -4.56292  SlogP: 4.25017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145854  Sterimol/B1: 3.00018  Sterimol/B2: 4.7701  Sterimol/B3: 6.197
  Sterimol/B4: 6.70479  Sterimol/L: 17.12 
 
 Surface and Volume Properties
  Accessible surface: 652.69  Positive charged surface: 430.621  Negative charged surface: 216.664  Volume: 371.375
  Hydrophobic surface: 571.003  Hydrophilic surface: 81.687
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.