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CHEMDIV-ZINC02689421

 MMsINC code: MMs00884267
Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cccc1)Cc1ccccc1
InChI:   InChI=1/C24H19N3O/c1-28-19-13-11-18(12-14-19)23-21-16-27(15-17-7-3-2-4-8-17)22-10-6-5-9-20(22)24(21)26-25-23/h2-14,16H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.41603  SlogP: 5.0727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571895  Sterimol/B1: 3.16114  Sterimol/B2: 4.1616  Sterimol/B3: 4.56791
  Sterimol/B4: 7.33643  Sterimol/L: 16.4385 
 
 Surface and Volume Properties
  Accessible surface: 625.155  Positive charged surface: 364.554  Negative charged surface: 260.601  Volume: 358.125
  Hydrophobic surface: 548.795  Hydrophilic surface: 76.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.