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ASINEX-ZINC04177609

 MMsINC code: MMs00315373
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C(=O)Nc1ccc(cc1)C)c1ccc(cc1)/C(=N\OC(=O)Nc1ccc(cc1)C)/N
InChI:   InChI=1/C23H22N4O4/c1-15-3-9-18(10-4-15)25-22(28)30-20-13-7-17(8-14-20)21(24)27-31-23(29)26-19-11-5-16(2)6-12-19/h3-14H,1-2H3,(H2,24,27)(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -6.78449  SlogP: 4.78334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320333  Sterimol/B1: 2.21607  Sterimol/B2: 3.24222  Sterimol/B3: 5.79692
  Sterimol/B4: 6.87237  Sterimol/L: 24.5082 
 
 Surface and Volume Properties
  Accessible surface: 739.681  Positive charged surface: 442.95  Negative charged surface: 296.731  Volume: 394.75
  Hydrophobic surface: 563.836  Hydrophilic surface: 175.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.