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COMGENEX-ZINC04572322

 MMsINC code: MMs01147606
Type: Neutral
Formula: C20H27FN4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(=O)NCCCCC
InChI:   InChI=1/C20H27FN4O3S/c1-3-4-7-10-22-19(26)17-14-29-18(23-17)13-25(11-12-28-2)20(27)24-16-9-6-5-8-15(16)21/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3,(H,22,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=53.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.08764  SlogP: 4.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620585  Sterimol/B1: 3.26449  Sterimol/B2: 4.82803  Sterimol/B3: 5.74903
  Sterimol/B4: 8.24328  Sterimol/L: 19.0881 
 
 Surface and Volume Properties
  Accessible surface: 750.173  Positive charged surface: 516.588  Negative charged surface: 233.585  Volume: 398.125
  Hydrophobic surface: 648.837  Hydrophilic surface: 101.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.