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COMGENEX-ZINC04805767

 MMsINC code: MMs01163229
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1cc(nc1Cn1cccc1CN(C(=O)c1ccccc1)CCC)C(=O)NC(C)C
InChI:   InChI=1/C23H28N4O2S/c1-4-12-27(23(29)18-9-6-5-7-10-18)14-19-11-8-13-26(19)15-21-25-20(16-30-21)22(28)24-17(2)3/h5-11,13,16-17H,4,12,14-15H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -3.63487  SlogP: 4.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475209  Sterimol/B1: 2.50259  Sterimol/B2: 3.21259  Sterimol/B3: 4.6867
  Sterimol/B4: 7.88581  Sterimol/L: 21.0401 
 
 Surface and Volume Properties
  Accessible surface: 726.273  Positive charged surface: 436.611  Negative charged surface: 289.662  Volume: 418.875
  Hydrophobic surface: 561.81  Hydrophilic surface: 164.463
 
 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.