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COMGENEX-ZINC06695278

 MMsINC code: MMs01186880
Type: Neutral
Formula: C22H23F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(CC(=O)NCCOC)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C22H23F3N2O3/c1-29-10-9-26-21(28)12-17(14-3-5-15(6-4-14)22(23,24)25)19-13-27-20-8-7-16(30-2)11-18(19)20/h3-8,11,13,17,27H,9-10,12H2,1-2H3,(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.431 g/mol  logS: -4.65633  SlogP: 4.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135846  Sterimol/B1: 2.47581  Sterimol/B2: 3.89113  Sterimol/B3: 5.1085
  Sterimol/B4: 10.3205  Sterimol/L: 18.0152 
 
 Surface and Volume Properties
  Accessible surface: 703.466  Positive charged surface: 445.274  Negative charged surface: 253.621  Volume: 379.375
  Hydrophobic surface: 508.852  Hydrophilic surface: 194.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.