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COMGENEX-ZINC06689771

 MMsINC code: MMs01184940
Type: Neutral
Formula: C20H25F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(CC1CC1)C(=O)NCCC
InChI:   InChI=1/C20H25F3N4O/c1-2-9-25-19(28)27(13-15-3-4-15)14-18-24-10-11-26(18)12-16-5-7-17(8-6-16)20(21,22)23/h5-8,10-11,15H,2-4,9,12-14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.441 g/mol  logS: -3.57843  SlogP: 5.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874674  Sterimol/B1: 3.81156  Sterimol/B2: 4.54804  Sterimol/B3: 5.60654
  Sterimol/B4: 6.53696  Sterimol/L: 18.9974 
 
 Surface and Volume Properties
  Accessible surface: 668.694  Positive charged surface: 400.479  Negative charged surface: 268.215  Volume: 369.875
  Hydrophobic surface: 437.938  Hydrophilic surface: 230.756
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.