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COMGENEX-ZINC04607958

 MMsINC code: MMs01152061
Type: Neutral
Formula: C22H31FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)C(CCCC)CC)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H31FN4OS/c1-4-6-7-18(5-2)21(28)27-13-12-26(15-16(27)3)22-24-20(25-29-22)14-17-8-10-19(23)11-9-17/h8-11,16,18H,4-7,12-15H2,1-3H3/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=161.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.19464  SlogP: 4.52147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579182  Sterimol/B1: 2.13153  Sterimol/B2: 4.01348  Sterimol/B3: 4.69602
  Sterimol/B4: 7.66508  Sterimol/L: 21.7202 
 
 Surface and Volume Properties
  Accessible surface: 710.725  Positive charged surface: 503.33  Negative charged surface: 207.395  Volume: 408.625
  Hydrophobic surface: 595.114  Hydrophilic surface: 115.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.