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PUBCHEM-ZINC05963498

 MMsINC code: MMs03463881
Type: Neutral
Formula: C22H24N4O
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N/CC)/N)-c1ccc(cc1)/C(=N\CC)/N
InChI:   InChI=1/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)

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Potential Energy
Epot(MMFF94)=90.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -7.12209  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0084832  Sterimol/B1: 2.37173  Sterimol/B2: 4.0885  Sterimol/B3: 4.25946
  Sterimol/B4: 4.56893  Sterimol/L: 24.1448 
 
 Surface and Volume Properties
  Accessible surface: 694.228  Positive charged surface: 450.314  Negative charged surface: 243.914  Volume: 368.5
  Hydrophobic surface: 532.122  Hydrophilic surface: 162.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.