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COMGENEX-ZINC06688985

 MMsINC code: MMs01184055
Type: Neutral
Formula: C19H23F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)NC(C)C)C1CC1
InChI:   InChI=1/C19H23F3N4O/c1-13(2)24-18(27)26(16-7-8-16)12-17-23-9-10-25(17)11-14-3-5-15(6-4-14)19(20,21)22/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.414 g/mol  logS: -3.62754  SlogP: 4.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16218  Sterimol/B1: 3.67813  Sterimol/B2: 4.26422  Sterimol/B3: 5.00831
  Sterimol/B4: 7.25864  Sterimol/L: 16.3139 
 
 Surface and Volume Properties
  Accessible surface: 621.262  Positive charged surface: 355.468  Negative charged surface: 265.794  Volume: 350.75
  Hydrophobic surface: 386.381  Hydrophilic surface: 234.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.