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ENAMINE-ZINC04219635

 MMsINC code: MMs01536411
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc2c(nc(cc2C(OC(C(=O)NC2CC2)C)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H22N2O4/c1-14(22(26)24-16-8-9-16)29-23(27)19-13-21(15-6-4-3-5-7-15)25-20-11-10-17(28-2)12-18(19)20/h3-7,10-14,16H,8-9H2,1-2H3,(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.85287  SlogP: 3.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386028  Sterimol/B1: 2.10937  Sterimol/B2: 5.73878  Sterimol/B3: 6.33357
  Sterimol/B4: 9.86549  Sterimol/L: 16.8427 
 
 Surface and Volume Properties
  Accessible surface: 701.246  Positive charged surface: 427.778  Negative charged surface: 262.677  Volume: 378.875
  Hydrophobic surface: 541.089  Hydrophilic surface: 160.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.