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IFLAB-ZINC04497570

 MMsINC code: MMs02055431
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3c4c(ccc3)cccc4)CC1=O)cc2
InChI:   InChI=1/C23H20N2O4/c26-22-12-16(14-25(22)17-8-9-20-21(13-17)29-11-10-28-20)24-23(27)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,13,16H,10-12,14H2,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.57969  SlogP: 3.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276824  Sterimol/B1: 3.00667  Sterimol/B2: 3.22886  Sterimol/B3: 3.67051
  Sterimol/B4: 6.2399  Sterimol/L: 21.0102 
 
 Surface and Volume Properties
  Accessible surface: 646.057  Positive charged surface: 402.404  Negative charged surface: 232.582  Volume: 360.625
  Hydrophobic surface: 564.236  Hydrophilic surface: 81.821
 
 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.