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COMGENEX-ZINC04511313

 MMsINC code: MMs01143660
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)Nc1cc(ccc1)C)Cc1ccccc1
InChI:   InChI=1/C23H27N5OS/c1-17-6-5-9-20(14-17)25-22(29)24-16-19-10-12-28(13-11-19)23-26-21(27-30-23)15-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3,(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.82553  SlogP: 4.47539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432508  Sterimol/B1: 2.78484  Sterimol/B2: 3.17602  Sterimol/B3: 4.93526
  Sterimol/B4: 7.36367  Sterimol/L: 22.9652 
 
 Surface and Volume Properties
  Accessible surface: 744.802  Positive charged surface: 522.429  Negative charged surface: 222.372  Volume: 408.75
  Hydrophobic surface: 641.915  Hydrophilic surface: 102.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.