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PUBCHEM-ZINC05818703

MMsINC code: MMs03397867

Type: Neutral
Formula: C22H25N3O
SMILES:   O(C)c1ccc(cc1)\C=N\c1cc2nc(n(c2cc1)C1CCCCC1)C
InChI:   InChI=1/C22H25N3O/c1-16-24-21-14-18(23-15-17-8-11-20(26-2)12-9-17)10-13-22(21)25(16)19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -5.13714  SlogP: 5.70462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359378  Sterimol/B1: 2.36936  Sterimol/B2: 3.00176  Sterimol/B3: 4.51041
  Sterimol/B4: 7.82386  Sterimol/L: 19.7134 
 
 Surface and Volume Properties
  Accessible surface: 644.847  Positive charged surface: 449.162  Negative charged surface: 195.685  Volume: 357.5
  Hydrophobic surface: 592.818  Hydrophilic surface: 52.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.