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COMGENEX-ZINC04211913

 MMsINC code: MMs01130711
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1ccc(cc1)C(=O)NCCCC(Nc1cc(OC)cc2c1nccc2)C
InChI:   InChI=1/C22H24FN3O2/c1-15(5-3-12-25-22(27)16-7-9-18(23)10-8-16)26-20-14-19(28-2)13-17-6-4-11-24-21(17)20/h4,6-11,13-15,26H,3,5,12H2,1-2H3,(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -4.78646  SlogP: 4.3931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12056  Sterimol/B1: 2.34608  Sterimol/B2: 5.05063  Sterimol/B3: 5.82469
  Sterimol/B4: 8.77455  Sterimol/L: 18.6456 
 
 Surface and Volume Properties
  Accessible surface: 687.048  Positive charged surface: 456.368  Negative charged surface: 225.625  Volume: 372.125
  Hydrophobic surface: 590.881  Hydrophilic surface: 96.167
 
 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.