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PUBCHEM-ZINC06385478

 MMsINC code: MMs03699726
Type: Neutral
Formula: C22H24N4O3
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\OCC)/N)-c1ccc(cc1)/C(=N/OCC)/N
InChI:   InChI=1/C22H24N4O3/c1-3-27-25-21(23)17-9-5-15(6-10-17)19-13-14-20(29-19)16-7-11-18(12-8-16)22(24)26-28-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)

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Potential Energy
Epot(MMFF94)=88.5402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -7.38765  SlogP: 3.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024574  Sterimol/B1: 2.37493  Sterimol/B2: 2.37652  Sterimol/B3: 4.14336
  Sterimol/B4: 4.66728  Sterimol/L: 26.8736 
 
 Surface and Volume Properties
  Accessible surface: 747.539  Positive charged surface: 495.736  Negative charged surface: 251.803  Volume: 389.75
  Hydrophobic surface: 556.193  Hydrophilic surface: 191.346
 
 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.