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COMGENEX-ZINC05096128

 MMsINC code: MMs01174218
Type: Neutral
Formula: C22H29FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCC1CCCC1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H29FN4OS/c1-16-15-26(12-13-27(16)21(28)11-8-17-4-2-3-5-17)22-24-20(25-29-22)14-18-6-9-19(23)10-7-18/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=150.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.40605  SlogP: 4.27547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476606  Sterimol/B1: 2.26118  Sterimol/B2: 3.9928  Sterimol/B3: 4.77936
  Sterimol/B4: 8.27799  Sterimol/L: 21.3577 
 
 Surface and Volume Properties
  Accessible surface: 714.958  Positive charged surface: 530.679  Negative charged surface: 184.278  Volume: 399.625
  Hydrophobic surface: 638.064  Hydrophilic surface: 76.894
 
 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.