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IFLAB-ZINC04163767

 MMsINC code: MMs02023544
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(C(=O)CC(NC(=O)C(=O)c1c2c([nH]c1C)cccc2)c1ccc(cc1)C)CC
InChI:   InChI=1/C23H24N2O4/c1-4-29-20(26)13-19(16-11-9-14(2)10-12-16)25-23(28)22(27)21-15(3)24-18-8-6-5-7-17(18)21/h5-12,19,24H,4,13H2,1-3H3,(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.32477  SlogP: 3.87364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072101  Sterimol/B1: 2.93855  Sterimol/B2: 3.315  Sterimol/B3: 4.37882
  Sterimol/B4: 11.6935  Sterimol/L: 17.6593 
 
 Surface and Volume Properties
  Accessible surface: 706.508  Positive charged surface: 423.067  Negative charged surface: 279.293  Volume: 386.25
  Hydrophobic surface: 576.243  Hydrophilic surface: 130.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.