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CHEMBRIDGE-ZINC04809064

 MMsINC code: MMs00788110
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)C2CCCCC2)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O2/c1-15-6-5-9-18(14-15)22-25-24-21(27-22)17-10-12-19(13-11-17)23-20(26)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -8.5681  SlogP: 5.23082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160868  Sterimol/B1: 2.38382  Sterimol/B2: 3.44905  Sterimol/B3: 3.77972
  Sterimol/B4: 5.72104  Sterimol/L: 22.5137 
 
 Surface and Volume Properties
  Accessible surface: 666.258  Positive charged surface: 417.672  Negative charged surface: 248.586  Volume: 357.875
  Hydrophobic surface: 570.564  Hydrophilic surface: 95.694
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.