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IBS-ZINC06623798

 MMsINC code: MMs01957694
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2C)C(=CC1=O)C
InChI:   InChI=1/C23H22N2O4/c1-14-11-22(27)29-23-15(2)20(8-7-17(14)23)28-13-21(26)24-10-9-16-12-25-19-6-4-3-5-18(16)19/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.60409  SlogP: 3.53629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404556  Sterimol/B1: 2.16005  Sterimol/B2: 4.13621  Sterimol/B3: 4.97348
  Sterimol/B4: 6.78761  Sterimol/L: 21.4773 
 
 Surface and Volume Properties
  Accessible surface: 696.61  Positive charged surface: 421.663  Negative charged surface: 269.544  Volume: 375
  Hydrophobic surface: 533.095  Hydrophilic surface: 163.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.