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CHEMDIV-ZINC06721933

 MMsINC code: MMs01001595
Type: Neutral
Formula: C22H22N2O4
SMILES:   O=C1N(CCOC)C(C(c2c1cccc2)C(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H22N2O4/c1-23-13-17(14-7-5-6-10-18(14)23)20-19(22(26)27)15-8-3-4-9-16(15)21(25)24(20)11-12-28-2/h3-10,13,19-20H,11-12H2,1-2H3,(H,26,27)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.57374  SlogP: 3.6447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253015  Sterimol/B1: 2.14156  Sterimol/B2: 5.31508  Sterimol/B3: 6.79854
  Sterimol/B4: 7.57608  Sterimol/L: 14.9289 
 
 Surface and Volume Properties
  Accessible surface: 615.869  Positive charged surface: 434.913  Negative charged surface: 179.02  Volume: 355
  Hydrophobic surface: 527.689  Hydrophilic surface: 88.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.