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CHEMDIV-ZINC05145718

 MMsINC code: MMs00991939
Type: Neutral
Formula: C23H27FN4OS
SMILES:   s1c2c(ncnc2N2CCC(CC2)C(=O)NC2CCCCC2C)c2c1cccc2F
InChI:   InChI=1/C23H27FN4OS/c1-14-5-2-3-7-17(14)27-23(29)15-9-11-28(12-10-15)22-21-20(25-13-26-22)19-16(24)6-4-8-18(19)30-21/h4,6,8,13-15,17H,2-3,5,7,9-12H2,1H3,(H,27,29)/t14-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=95.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.29164  SlogP: 4.8949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049725  Sterimol/B1: 2.29591  Sterimol/B2: 4.60393  Sterimol/B3: 5.63697
  Sterimol/B4: 6.36163  Sterimol/L: 18.6212 
 
 Surface and Volume Properties
  Accessible surface: 672.425  Positive charged surface: 466.338  Negative charged surface: 200.704  Volume: 398.5
  Hydrophobic surface: 557.899  Hydrophilic surface: 114.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.