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IBS-ZINC04085292

 MMsINC code: MMs01879529
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2)C(=CC1=O)CC
InChI:   InChI=1/C23H22N2O4/c1-2-15-11-23(27)29-21-12-17(7-8-19(15)21)28-14-22(26)24-10-9-16-13-25-20-6-4-3-5-18(16)20/h3-8,11-13,25H,2,9-10,14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.95884  SlogP: 3.61797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033992  Sterimol/B1: 2.32084  Sterimol/B2: 3.90855  Sterimol/B3: 3.97325
  Sterimol/B4: 6.96412  Sterimol/L: 21.4842 
 
 Surface and Volume Properties
  Accessible surface: 694.837  Positive charged surface: 419.098  Negative charged surface: 271.107  Volume: 373.5
  Hydrophobic surface: 496.085  Hydrophilic surface: 198.752
 
 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.