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COMGENEX-ZINC06736032

 MMsINC code: MMs01198068
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1C)C)C
InChI:   InChI=1/C24H28N4OS/c1-16-7-8-17(2)20(14-16)15-21-18(3)25-19(4)26-23(21)27-9-11-28(12-10-27)24(29)22-6-5-13-30-22/h5-8,13-14H,9-12,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -5.37285  SlogP: 4.32495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134258  Sterimol/B1: 2.70519  Sterimol/B2: 3.30522  Sterimol/B3: 5.84737
  Sterimol/B4: 9.02558  Sterimol/L: 17.5361 
 
 Surface and Volume Properties
  Accessible surface: 675.201  Positive charged surface: 419.777  Negative charged surface: 255.424  Volume: 407.625
  Hydrophobic surface: 608.5  Hydrophilic surface: 66.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.