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PUBCHEM-ZINC05380978

 MMsINC code: MMs03252721
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/NC(=O)C1CCCCC1)/C)C1CCCCC1
InChI:   InChI=1/C22H31N3O2/c1-16(24-25-22(27)19-10-6-3-7-11-19)17-12-14-20(15-13-17)23-21(26)18-8-4-2-5-9-18/h12-15,18-19H,2-11H2,1H3,(H,23,26)(H,25,27)/b24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -5.98754  SlogP: 4.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399624  Sterimol/B1: 1.969  Sterimol/B2: 3.05372  Sterimol/B3: 3.92984
  Sterimol/B4: 10.1978  Sterimol/L: 18.7824 
 
 Surface and Volume Properties
  Accessible surface: 682.197  Positive charged surface: 490.221  Negative charged surface: 191.977  Volume: 378.375
  Hydrophobic surface: 594.841  Hydrophilic surface: 87.356
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.