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COMGENEX-ZINC04807931

 MMsINC code: MMs01163740
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CCCC)C
InChI:   InChI=1/C19H25N3O2S/c1-3-4-12-22(13-17(23)21-19-20-15(2)14-25-19)18(24)11-10-16-8-6-5-7-9-16/h5-9,14H,3-4,10-13H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.1938  SlogP: 3.65149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061561  Sterimol/B1: 2.11608  Sterimol/B2: 3.06388  Sterimol/B3: 4.20104
  Sterimol/B4: 10.1221  Sterimol/L: 19.1522 
 
 Surface and Volume Properties
  Accessible surface: 678.258  Positive charged surface: 425.677  Negative charged surface: 252.58  Volume: 356
  Hydrophobic surface: 559.49  Hydrophilic surface: 118.768
 
 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.