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COMGENEX-ZINC04876320

 MMsINC code: MMs01165508
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1C)CCCCCC
InChI:   InChI=1/C19H25N3O2S/c1-3-4-5-8-12-22(14-17(23)21-19-20-11-13-25-19)18(24)16-10-7-6-9-15(16)2/h6-7,9-11,13H,3-5,8,12,14H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.44138  SlogP: 4.11272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127713  Sterimol/B1: 2.12762  Sterimol/B2: 3.79144  Sterimol/B3: 4.98747
  Sterimol/B4: 9.3511  Sterimol/L: 17.6503 
 
 Surface and Volume Properties
  Accessible surface: 655.129  Positive charged surface: 432.331  Negative charged surface: 222.798  Volume: 356.375
  Hydrophobic surface: 539.861  Hydrophilic surface: 115.268
 
 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.