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CHEMBRIDGE-ZINC04612907

 MMsINC code: MMs00773129
Type: Neutral
Formula: C24H19N3O
SMILES:   O=C1N(N=C(CC1c1c2c([nH]c1)cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O/c28-24-20(21-16-25-22-14-8-7-13-19(21)22)15-23(17-9-3-1-4-10-17)26-27(24)18-11-5-2-6-12-18/h1-14,16,20,25H,15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -5.81151  SlogP: 5.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160358  Sterimol/B1: 2.51992  Sterimol/B2: 3.5851  Sterimol/B3: 4.72521
  Sterimol/B4: 11.5653  Sterimol/L: 15.56 
 
 Surface and Volume Properties
  Accessible surface: 628.548  Positive charged surface: 339.466  Negative charged surface: 283.677  Volume: 357.5
  Hydrophobic surface: 563.541  Hydrophilic surface: 65.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.