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PUBCHEM-ZINC04603743

 MMsINC code: MMs03140720
Type: Neutral
Formula: C23H18N4O3
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C23H18N4O3/c1-15(28)24-19-11-7-16(8-12-19)21(29)25-20-13-9-18(10-14-20)23-27-26-22(30-23)17-5-3-2-4-6-17/h2-14H,1H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=118.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -8.21701  SlogP: 4.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694982  Sterimol/B1: 2.74474  Sterimol/B2: 3.32963  Sterimol/B3: 4.56556
  Sterimol/B4: 4.60405  Sterimol/L: 24.3115 
 
 Surface and Volume Properties
  Accessible surface: 695.919  Positive charged surface: 375.319  Negative charged surface: 320.6  Volume: 374.25
  Hydrophobic surface: 540.12  Hydrophilic surface: 155.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.