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COMGENEX-ZINC06695449

 MMsINC code: MMs01187066
Type: Neutral
Formula: C21H30N4O3S
SMILES:   S(Cc1oc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N1CCOCC1)C(C)C
InChI:   InChI=1/C21H30N4O3S/c1-14(2)12-22-20(26)18-6-5-16(28-18)13-29-21-23-17(15(3)4)11-19(24-21)25-7-9-27-10-8-25/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -5.70723  SlogP: 3.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115239  Sterimol/B1: 2.76303  Sterimol/B2: 4.36942  Sterimol/B3: 7.56533
  Sterimol/B4: 7.94529  Sterimol/L: 18.9883 
 
 Surface and Volume Properties
  Accessible surface: 754.487  Positive charged surface: 529.625  Negative charged surface: 224.861  Volume: 409.75
  Hydrophobic surface: 530.502  Hydrophilic surface: 223.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.