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NANOSIN-ZINC01515535

 MMsINC code: MMs02198501
Type: Neutral
Formula: C22H18N2O5
SMILES:   O1C(=N\C(=C\c2cc(OC)ccc2OC)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C22H18N2O5/c1-13-19(20(24-29-13)14-7-5-4-6-8-14)21-23-17(22(25)28-21)12-15-11-16(26-2)9-10-18(15)27-3/h4-12H,1-3H3/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -6.51269  SlogP: 4.01172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287824  Sterimol/B1: 2.34086  Sterimol/B2: 4.96375  Sterimol/B3: 7.33483
  Sterimol/B4: 9.77047  Sterimol/L: 14.5789 
 
 Surface and Volume Properties
  Accessible surface: 664.606  Positive charged surface: 398.529  Negative charged surface: 266.077  Volume: 360.625
  Hydrophobic surface: 559.152  Hydrophilic surface: 105.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.