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CHEMDIV-ZINC00752774

 MMsINC code: MMs00858430
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C22H21FN4O2/c23-17-9-7-8-16(14-17)21(28)25-20-19(22(29)26-12-5-2-6-13-26)15-24-27(20)18-10-3-1-4-11-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -4.90931  SlogP: 3.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872009  Sterimol/B1: 2.78649  Sterimol/B2: 3.10281  Sterimol/B3: 4.56497
  Sterimol/B4: 9.82701  Sterimol/L: 14.7756 
 
 Surface and Volume Properties
  Accessible surface: 639.991  Positive charged surface: 390.577  Negative charged surface: 249.414  Volume: 363.75
  Hydrophobic surface: 578.591  Hydrophilic surface: 61.4
 
 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.