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CHEMDIV-ZINC02689769

 MMsINC code: MMs00884310
Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O/c1-28-19-12-13-22-20(14-19)24-21(16-27(22)15-17-8-4-2-5-9-17)23(25-26-24)18-10-6-3-7-11-18/h2-14,16H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.298 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: 0.0653574  Sterimol/B1: 2.44243  Sterimol/B2: 3.5061  Sterimol/B3: 3.86836
  Sterimol/B4: 9.44031  Sterimol/L: 17.0315 
 
 Surface and Volume Properties
  Accessible surface: 629.291  Positive charged surface: 365.441  Negative charged surface: 263.849  Volume: 360
  Hydrophobic surface: 551.698  Hydrophilic surface: 77.593
 
 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.