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COMGENEX-ZINC06689566

 MMsINC code: MMs01184700
Type: Neutral
Formula: C19H23F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC=C)C(=O)NCCC
InChI:   InChI=1/C19H23F3N4O/c1-3-8-24-18(27)26(10-4-2)14-17-23-9-11-25(17)13-15-6-5-7-16(12-15)19(20,21)22/h4-7,9,11-12H,2-3,8,10,13-14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.414 g/mol  logS: -3.44595  SlogP: 4.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958693  Sterimol/B1: 3.85341  Sterimol/B2: 4.4988  Sterimol/B3: 5.39115
  Sterimol/B4: 6.04939  Sterimol/L: 17.7297 
 
 Surface and Volume Properties
  Accessible surface: 641.856  Positive charged surface: 372.327  Negative charged surface: 269.529  Volume: 356
  Hydrophobic surface: 406.778  Hydrophilic surface: 235.078
 
 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.