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PUBCHEM-ZINC03633835

 MMsINC code: MMs03028596
Type: Neutral
Formula: C22H23FN4
SMILES:   Fc1ccc(Nc2nc(C)c(C)c(n2)N2CCc3c(cccc3)C2C)cc1
InChI:   InChI=1/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.452 g/mol  logS: -5.79629  SlogP: 5.19531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109014  Sterimol/B1: 2.38963  Sterimol/B2: 4.1194  Sterimol/B3: 4.46499
  Sterimol/B4: 7.39109  Sterimol/L: 18.4764 
 
 Surface and Volume Properties
  Accessible surface: 613.169  Positive charged surface: 381.138  Negative charged surface: 232.031  Volume: 357
  Hydrophobic surface: 557.355  Hydrophilic surface: 55.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.