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CHEMDIV-ZINC06940338

 MMsINC code: MMs01065967
Type: Neutral
Formula: C21H22FN5O2
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)N3CCC(CC3)C(=O)N)c2-n2cccc2)cc1
InChI:   InChI=1/C21H22FN5O2/c1-14-18(21(29)26-12-8-15(9-13-26)19(23)28)20(25-10-2-3-11-25)27(24-14)17-6-4-16(22)5-7-17/h2-7,10-11,15H,8-9,12-13H2,1H3,(H2,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.438 g/mol  logS: -3.24707  SlogP: 2.44802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136657  Sterimol/B1: 2.56395  Sterimol/B2: 2.64819  Sterimol/B3: 6.39649
  Sterimol/B4: 8.29655  Sterimol/L: 16.946 
 
 Surface and Volume Properties
  Accessible surface: 619.687  Positive charged surface: 371.097  Negative charged surface: 248.59  Volume: 368.125
  Hydrophobic surface: 473.833  Hydrophilic surface: 145.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.