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COMGENEX-ZINC06776515

 MMsINC code: MMs01208760
Type: Tautomer
Formula: C22H30FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H30FN3O3/c1-16-6-5-9-22(14-16)26(20(27)17-7-3-4-8-18(17)23)19(15-29-22)21(28)25-12-10-24(2)11-13-25/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3/t16-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=398.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -4.16711  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801954  Sterimol/B1: 2.28609  Sterimol/B2: 2.40936  Sterimol/B3: 5.93762
  Sterimol/B4: 8.66825  Sterimol/L: 16.6652 
 
 Surface and Volume Properties
  Accessible surface: 621.987  Positive charged surface: 464.72  Negative charged surface: 157.268  Volume: 378.25
  Hydrophobic surface: 554.058  Hydrophilic surface: 67.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01208759
COMGENEX-ZINC06776515