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COMGENEX-ZINC04782221

 MMsINC code: MMs01160663
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)Cc1ccccc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H23FN4OS/c1-16-15-26(11-12-27(16)21(28)14-17-5-3-2-4-6-17)22-24-20(25-29-22)13-18-7-9-19(23)10-8-18/h2-10,16H,11-15H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=167.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.55223  SlogP: 3.54774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059895  Sterimol/B1: 2.40799  Sterimol/B2: 2.74756  Sterimol/B3: 5.27353
  Sterimol/B4: 6.20995  Sterimol/L: 21.1356 
 
 Surface and Volume Properties
  Accessible surface: 689.954  Positive charged surface: 459.233  Negative charged surface: 230.721  Volume: 383.375
  Hydrophobic surface: 617.417  Hydrophilic surface: 72.537
 
 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.