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ASINEX-ZINC04853240

 MMsINC code: MMs00382841
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\C(=C/c1cccnc1)\C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C23H21N3O5/c1-30-20-10-5-16(13-21(20)31-2)22(28)26-19(12-15-4-3-11-24-14-15)23(29)25-17-6-8-18(27)9-7-17/h3-14,27H,1-2H3,(H,25,29)(H,26,28)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -4.34738  SlogP: 3.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356621  Sterimol/B1: 3.41614  Sterimol/B2: 3.56132  Sterimol/B3: 4.63882
  Sterimol/B4: 7.95956  Sterimol/L: 18.1505 
 
 Surface and Volume Properties
  Accessible surface: 692.277  Positive charged surface: 493.419  Negative charged surface: 198.858  Volume: 389.375
  Hydrophobic surface: 556.181  Hydrophilic surface: 136.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.