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PUBCHEM-ZINC06040128

 MMsINC code: MMs03508723
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N\NC(=O)CCCCCC)/C)C1CCCCC1
InChI:   InChI=1/C22H33N3O2/c1-3-4-5-9-15-21(26)25-24-17(2)19-13-10-14-20(16-19)23-22(27)18-11-7-6-8-12-18/h10,13-14,16,18H,3-9,11-12,15H2,1-2H3,(H,23,27)(H,25,26)/b24-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -6.40303  SlogP: 5.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485708  Sterimol/B1: 2.83757  Sterimol/B2: 3.64446  Sterimol/B3: 5.44562
  Sterimol/B4: 7.267  Sterimol/L: 23.1981 
 
 Surface and Volume Properties
  Accessible surface: 735.575  Positive charged surface: 531.943  Negative charged surface: 203.632  Volume: 395
  Hydrophobic surface: 618.38  Hydrophilic surface: 117.195
 
 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.