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PUBCHEM-ZINC06536362

 MMsINC code: MMs03787247
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\CCO)/N)-c1ccc(cc1)/C(=N\CCO)/N
InChI:   InChI=1/C22H24N4O3/c23-21(25-11-13-27)17-5-1-15(2-6-17)19-9-10-20(29-19)16-3-7-18(8-4-16)22(24)26-12-14-28/h1-10,27-28H,11-14H2,(H2,23,25)(H2,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -6.06259  SlogP: 2.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956185  Sterimol/B1: 2.91749  Sterimol/B2: 3.29796  Sterimol/B3: 3.32303
  Sterimol/B4: 5.50675  Sterimol/L: 24.0766 
 
 Surface and Volume Properties
  Accessible surface: 726.258  Positive charged surface: 489.765  Negative charged surface: 236.493  Volume: 382.5
  Hydrophobic surface: 511.888  Hydrophilic surface: 214.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.