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COMGENEX-ZINC04802235

 MMsINC code: MMs01162962
Type: Neutral
Formula: C21H25F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CCN(C(=O)c1ncc(nc1)C)CCCC
InChI:   InChI=1/C21H25F3N4O2/c1-3-4-9-28(20(30)18-14-25-15(2)12-26-18)10-8-19(29)27-13-16-6-5-7-17(11-16)21(22,23)24/h5-7,11-12,14H,3-4,8-10,13H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.451 g/mol  logS: -3.29819  SlogP: 4.33052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537741  Sterimol/B1: 2.388  Sterimol/B2: 3.0817  Sterimol/B3: 4.09823
  Sterimol/B4: 11.1235  Sterimol/L: 18.1692 
 
 Surface and Volume Properties
  Accessible surface: 717.577  Positive charged surface: 439.175  Negative charged surface: 278.403  Volume: 389
  Hydrophobic surface: 499.441  Hydrophilic surface: 218.136
 
 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.