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CHEMDIV-ZINC02931457

 MMsINC code: MMs00893604
Type: Neutral
Formula: C20H22FN5OS
SMILES:   s1c2ncnc(N3CCN(CC3)CC)c2c(C)c1C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H22FN5OS/c1-3-25-8-10-26(11-9-25)18-16-13(2)17(28-20(16)23-12-22-18)19(27)24-15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=147.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.74364  SlogP: 3.53302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401862  Sterimol/B1: 2.73341  Sterimol/B2: 2.94158  Sterimol/B3: 4.45113
  Sterimol/B4: 8.80902  Sterimol/L: 18.8745 
 
 Surface and Volume Properties
  Accessible surface: 640.493  Positive charged surface: 419.11  Negative charged surface: 217.567  Volume: 363.75
  Hydrophobic surface: 514.403  Hydrophilic surface: 126.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00893605
CHEMDIV-ZINC02931457