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PUBCHEM-ZINC05799282

 MMsINC code: MMs03391006
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CCCC)c1ccc(cc1)\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H25N3O2/c1-2-3-16-27-18-11-8-17(9-12-18)10-13-22(26)23-15-14-21-24-19-6-4-5-7-20(19)25-21/h4-13H,2-3,14-16H2,1H3,(H,23,26)(H,24,25)/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.2123  SlogP: 4.11387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340502  Sterimol/B1: 2.36637  Sterimol/B2: 3.09767  Sterimol/B3: 3.65095
  Sterimol/B4: 11.5225  Sterimol/L: 17.9064 
 
 Surface and Volume Properties
  Accessible surface: 711.881  Positive charged surface: 481.758  Negative charged surface: 230.123  Volume: 368
  Hydrophobic surface: 606.83  Hydrophilic surface: 105.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.