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COMGENEX-ZINC06689549

 MMsINC code: MMs01184680
Type: Neutral
Formula: C18H20F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(=O)CC)C1CC1
InChI:   InChI=1/C18H20F3N3O/c1-2-17(25)24(15-6-7-15)12-16-22-8-9-23(16)11-13-4-3-5-14(10-13)18(19,20)21/h3-5,8-10,15H,2,6-7,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.372 g/mol  logS: -3.34103  SlogP: 4.6955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12337  Sterimol/B1: 2.14282  Sterimol/B2: 3.47406  Sterimol/B3: 4.90585
  Sterimol/B4: 8.90576  Sterimol/L: 15.9238 
 
 Surface and Volume Properties
  Accessible surface: 577.896  Positive charged surface: 326.957  Negative charged surface: 250.94  Volume: 319.25
  Hydrophobic surface: 369.855  Hydrophilic surface: 208.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.