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COMGENEX-ZINC06694984

 MMsINC code: MMs01186579
Type: Neutral
Formula: C22H26FN3O3
SMILES:   Fc1ccc(cc1)CN(CC1ON=C(C1)c1ccccc1OC)C(=O)NC(C)C
InChI:   InChI=1/C22H26FN3O3/c1-15(2)24-22(27)26(13-16-8-10-17(23)11-9-16)14-18-12-20(25-29-18)19-6-4-5-7-21(19)28-3/h4-11,15,18H,12-14H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.466 g/mol  logS: -4.62358  SlogP: 4.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110954  Sterimol/B1: 2.5376  Sterimol/B2: 3.0515  Sterimol/B3: 5.8588
  Sterimol/B4: 10.0879  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 694.537  Positive charged surface: 452.126  Negative charged surface: 242.411  Volume: 388.375
  Hydrophobic surface: 592.334  Hydrophilic surface: 102.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.