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COMGENEX-ZINC04911317

 MMsINC code: MMs01167387
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)Cc1ccc(F)cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C23H25FN4OS/c1-16-3-5-18(6-4-16)13-21-25-23(30-26-21)27-11-12-28(17(2)15-27)22(29)14-19-7-9-20(24)10-8-19/h3-10,17H,11-15H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=169.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.02615  SlogP: 3.85616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601518  Sterimol/B1: 2.16496  Sterimol/B2: 3.32179  Sterimol/B3: 4.40064
  Sterimol/B4: 8.82849  Sterimol/L: 19.2385 
 
 Surface and Volume Properties
  Accessible surface: 710.749  Positive charged surface: 478.428  Negative charged surface: 232.321  Volume: 400.375
  Hydrophobic surface: 634.107  Hydrophilic surface: 76.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.