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COMGENEX-ZINC04369290

 MMsINC code: MMs01132894
Type: Neutral
Formula: C22H22FN5O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C22H22FN5O2/c1-16-11-26-20(14-25-16)22(30)28(15-17-4-6-19(23)7-5-17)10-8-21(29)27-13-18-3-2-9-24-12-18/h2-7,9,11-12,14H,8,10,13,15H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.449 g/mol  logS: -2.00218  SlogP: 3.20082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699916  Sterimol/B1: 2.2951  Sterimol/B2: 2.91628  Sterimol/B3: 4.66511
  Sterimol/B4: 10.3214  Sterimol/L: 18.9868 
 
 Surface and Volume Properties
  Accessible surface: 694.281  Positive charged surface: 464.949  Negative charged surface: 229.332  Volume: 382.625
  Hydrophobic surface: 587.014  Hydrophilic surface: 107.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.