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ASINEX-ZINC04725759

 MMsINC code: MMs00366238
Type: Neutral
Formula: C28H24N2O2
SMILES:   O=C(N\C(=C/c1c2c(ccc1)cccc2)\C(=O)Nc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C28H24N2O2/c1-19-10-14-22(15-11-19)27(31)30-26(28(32)29-24-16-12-20(2)13-17-24)18-23-8-5-7-21-6-3-4-9-25(21)23/h3-18H,1-2H3,(H,29,32)(H,30,31)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -8.69243  SlogP: 5.86624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663706  Sterimol/B1: 3.783  Sterimol/B2: 4.09746  Sterimol/B3: 6.95723
  Sterimol/B4: 8.03085  Sterimol/L: 17.6672 
 
 Surface and Volume Properties
  Accessible surface: 718.981  Positive charged surface: 401.021  Negative charged surface: 309.092  Volume: 419.625
  Hydrophobic surface: 663.07  Hydrophilic surface: 55.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.