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ENAMINE-ZINC03214042

 MMsINC code: MMs01308697
Type: Neutral
Formula: C23H19N3O3
SMILES:   O(C(=O)c1ccc(N\2Cc3c(cccc3)/C/2=N/C(=O)Nc2ccccc2)cc1)C
InChI:   InChI=1/C23H19N3O3/c1-29-22(27)16-11-13-19(14-12-16)26-15-17-7-5-6-10-20(17)21(26)25-23(28)24-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,24,28)/b25-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -5.90017  SlogP: 4.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838013  Sterimol/B1: 2.3445  Sterimol/B2: 3.74608  Sterimol/B3: 4.2923
  Sterimol/B4: 6.90921  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 585.259  Positive charged surface: 384.133  Negative charged surface: 201.126  Volume: 365.25
  Hydrophobic surface: 500.199  Hydrophilic surface: 85.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.