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COMGENEX-ZINC06713356

 MMsINC code: MMs01192360
Type: Neutral
Formula: C21H23FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H23FN2O2/c1-24-14-19(17-8-3-4-9-20(17)24)18(13-21(25)23-10-11-26-2)15-6-5-7-16(22)12-15/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.425 g/mol  logS: -3.73839  SlogP: 3.9612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170283  Sterimol/B1: 2.32291  Sterimol/B2: 4.32346  Sterimol/B3: 7.59785
  Sterimol/B4: 7.93165  Sterimol/L: 16.493 
 
 Surface and Volume Properties
  Accessible surface: 646.882  Positive charged surface: 448.036  Negative charged surface: 194.071  Volume: 349.75
  Hydrophobic surface: 598.535  Hydrophilic surface: 48.347
 
 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.