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COMGENEX-ZINC04879673

 MMsINC code: MMs01165727
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1cc(nc1CN(CCCC)C(=O)Nc1ccccc1CC)C(=O)NCCCC
InChI:   InChI=1/C22H32N4O2S/c1-4-7-13-23-21(27)19-16-29-20(24-19)15-26(14-8-5-2)22(28)25-18-12-10-9-11-17(18)6-3/h9-12,16H,4-8,13-15H2,1-3H3,(H,23,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=44.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.85469  SlogP: 5.33597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822749  Sterimol/B1: 3.08715  Sterimol/B2: 5.0471  Sterimol/B3: 5.77581
  Sterimol/B4: 8.05635  Sterimol/L: 19.0403 
 
 Surface and Volume Properties
  Accessible surface: 762.266  Positive charged surface: 506.84  Negative charged surface: 255.426  Volume: 422.125
  Hydrophobic surface: 623.148  Hydrophilic surface: 139.118
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.