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COMGENEX-ZINC04717091

 MMsINC code: MMs01154751
Type: Neutral
Formula: C23H28N4OS
SMILES:   s1nc(nc1N(CC(C)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C23H28N4OS/c1-17(2)16-27(14-13-22(28)24-20-11-9-18(3)10-12-20)23-25-21(26-29-23)15-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.96827  SlogP: 4.92849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664042  Sterimol/B1: 3.35432  Sterimol/B2: 3.78853  Sterimol/B3: 6.89323
  Sterimol/B4: 8.51921  Sterimol/L: 17.2293 
 
 Surface and Volume Properties
  Accessible surface: 737.823  Positive charged surface: 489.63  Negative charged surface: 248.192  Volume: 412.5
  Hydrophobic surface: 626.594  Hydrophilic surface: 111.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.