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AURORAFEINCHEMIE-ZINC05483191

 MMsINC code: MMs00475734
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(cc1)C1(CCCC1)C(=O)NC(C)c1n2c(nn1)C=CC=C2
InChI:   InChI=1/C20H21FN4O/c1-14(18-24-23-17-6-2-5-13-25(17)18)22-19(26)20(11-3-4-12-20)15-7-9-16(21)10-8-15/h2,5-10,13-14H,3-4,11-12H2,1H3,(H,22,26)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.37145  SlogP: 3.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127981  Sterimol/B1: 2.2491  Sterimol/B2: 3.67577  Sterimol/B3: 5.84539
  Sterimol/B4: 7.06907  Sterimol/L: 15.9251 
 
 Surface and Volume Properties
  Accessible surface: 590.738  Positive charged surface: 319.029  Negative charged surface: 271.709  Volume: 333.625
  Hydrophobic surface: 509.974  Hydrophilic surface: 80.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.