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CHEMDIV-ZINC06751802

 MMsINC code: MMs01014891
Type: Neutral
Formula: C22H20N4O4
SMILES:   O1c2c(N(CC(=O)Nc3cc4c(N=C5N(CCCCC5)C4=O)cc3)C1=O)cccc2
InChI:   InChI=1/C22H20N4O4/c27-20(13-26-17-6-3-4-7-18(17)30-22(26)29)23-14-9-10-16-15(12-14)21(28)25-11-5-1-2-8-19(25)24-16/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=89.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.38945  SlogP: 3.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461814  Sterimol/B1: 2.35811  Sterimol/B2: 3.04982  Sterimol/B3: 5.17647
  Sterimol/B4: 8.3899  Sterimol/L: 17.3027 
 
 Surface and Volume Properties
  Accessible surface: 651.448  Positive charged surface: 408.99  Negative charged surface: 242.458  Volume: 366.75
  Hydrophobic surface: 491.97  Hydrophilic surface: 159.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.