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IBS-ZINC02094341

 MMsINC code: MMs01783108
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2ccccc2C(OCC)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H20N2O6/c1-2-29-21(27)15-9-5-6-10-16(15)23-19(26)17-11-12-18(25)24(17)20-13-7-3-4-8-14(13)22(28)30-20/h3-10,17,20H,2,11-12H2,1H3,(H,23,26)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.77422  SlogP: 2.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946845  Sterimol/B1: 2.5453  Sterimol/B2: 3.76059  Sterimol/B3: 5.40322
  Sterimol/B4: 9.03735  Sterimol/L: 18.0813 
 
 Surface and Volume Properties
  Accessible surface: 668.602  Positive charged surface: 398.307  Negative charged surface: 270.295  Volume: 371.5
  Hydrophobic surface: 510.522  Hydrophilic surface: 158.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.