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COMGENEX-ZINC00692694

 MMsINC code: MMs01124818
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NC1CCCCC1
InChI:   InChI=1/C22H27FN4O2/c1-16-13-25-20(14-24-16)22(29)27(15-17-7-9-18(23)10-8-17)12-11-21(28)26-19-5-3-2-4-6-19/h7-10,13-14,19H,2-6,11-12,15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -2.96356  SlogP: 3.67192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790582  Sterimol/B1: 2.35509  Sterimol/B2: 3.19847  Sterimol/B3: 4.50419
  Sterimol/B4: 10.3032  Sterimol/L: 17.8579 
 
 Surface and Volume Properties
  Accessible surface: 677.9  Positive charged surface: 468.249  Negative charged surface: 209.65  Volume: 388.125
  Hydrophobic surface: 594.175  Hydrophilic surface: 83.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.