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COMGENEX-ZINC04490056

 MMsINC code: MMs01141498
Type: Neutral
Formula: C23H27FN4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C23H27FN4OS/c1-4-17(3)28(14-13-22(29)25-20-11-5-16(2)6-12-20)23-26-21(27-30-23)15-18-7-9-19(24)10-8-18/h5-12,17H,4,13-15H2,1-3H3,(H,25,29)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=97.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.38869  SlogP: 5.21009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937289  Sterimol/B1: 2.17071  Sterimol/B2: 2.83144  Sterimol/B3: 5.48719
  Sterimol/B4: 12.2782  Sterimol/L: 16.8344 
 
 Surface and Volume Properties
  Accessible surface: 726.459  Positive charged surface: 460.278  Negative charged surface: 266.181  Volume: 412
  Hydrophobic surface: 618.213  Hydrophilic surface: 108.246
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.