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COMGENEX-ZINC04630298

 MMsINC code: MMs01152537
Type: Neutral
Formula: C21H24F2N4O3
SMILES:   Fc1cc(NC(=O)Nc2cc(C(=O)NCCOC)c(N3CCCC3)cc2)ccc1F
InChI:   InChI=1/C21H24F2N4O3/c1-30-11-8-24-20(28)16-12-14(5-7-19(16)27-9-2-3-10-27)25-21(29)26-15-4-6-17(22)18(23)13-15/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.444 g/mol  logS: -4.61057  SlogP: 3.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544132  Sterimol/B1: 1.969  Sterimol/B2: 2.98754  Sterimol/B3: 4.26952
  Sterimol/B4: 12.7395  Sterimol/L: 17.5168 
 
 Surface and Volume Properties
  Accessible surface: 700.89  Positive charged surface: 497.081  Negative charged surface: 203.809  Volume: 379.5
  Hydrophobic surface: 592.27  Hydrophilic surface: 108.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.