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ASINEX-ZINC00854814

 MMsINC code: MMs00194560
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1ccc(NC(=O)C2N(Cc3c(C2)cccc3)C(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C25H24N2O4/c1-30-22-13-11-21(12-14-22)26-24(28)23-15-19-9-5-6-10-20(19)16-27(23)25(29)31-17-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.50042  SlogP: 4.93017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778419  Sterimol/B1: 3.74279  Sterimol/B2: 3.74541  Sterimol/B3: 6.29009
  Sterimol/B4: 8.48726  Sterimol/L: 17.6419 
 
 Surface and Volume Properties
  Accessible surface: 728.967  Positive charged surface: 471.532  Negative charged surface: 257.435  Volume: 399.375
  Hydrophobic surface: 662.596  Hydrophilic surface: 66.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.