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ASINEX-ZINC00778889

MMsINC code: MMs00158492

Type: Tautomer
Formula: C23H18N2O4
SMILES:   Oc1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,19-20,26H,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.43863  SlogP: 3.34722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129171  Sterimol/B1: 3.03284  Sterimol/B2: 4.92423  Sterimol/B3: 5.36334
  Sterimol/B4: 5.97333  Sterimol/L: 16.5062 
 
 Surface and Volume Properties
  Accessible surface: 577.981  Positive charged surface: 343.259  Negative charged surface: 234.721  Volume: 356.75
  Hydrophobic surface: 427.451  Hydrophilic surface: 150.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00158490
ASINEX-ZINC00778889