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COMGENEX-ZINC04591522

 MMsINC code: MMs01150892
Type: Neutral
Formula: C20H25N5OS
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CCCC3)C)CC2)cc1
InChI:   InChI=1/C20H25N5OS/c1-14-21-18-9-12-25(13-17(18)19(22-14)24-10-3-4-11-24)20(26)23-15-5-7-16(27-2)8-6-15/h5-8H,3-4,9-13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.52 g/mol  logS: -4.13449  SlogP: 3.96369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589187  Sterimol/B1: 2.56764  Sterimol/B2: 3.36719  Sterimol/B3: 5.39194
  Sterimol/B4: 7.91705  Sterimol/L: 18.7264 
 
 Surface and Volume Properties
  Accessible surface: 674.292  Positive charged surface: 463.261  Negative charged surface: 211.03  Volume: 370
  Hydrophobic surface: 560.305  Hydrophilic surface: 113.987
 
 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.