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PUBCHEM-ZINC05746577

 MMsINC code: MMs03369140
Type: Neutral
Formula: C23H19N3
SMILES:   n1nn(c2c1cccc2)C=1CC(c2c(C=1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H19N3/c1-16-10-12-17(13-11-16)21-15-19(14-18-6-2-3-7-20(18)21)26-23-9-5-4-8-22(23)24-25-26/h2-14,21H,15H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=121.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.426 g/mol  logS: -5.57211  SlogP: 5.27342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230343  Sterimol/B1: 2.08985  Sterimol/B2: 3.19524  Sterimol/B3: 5.05588
  Sterimol/B4: 9.92286  Sterimol/L: 14.8141 
 
 Surface and Volume Properties
  Accessible surface: 585.394  Positive charged surface: 311.391  Negative charged surface: 274.003  Volume: 337.875
  Hydrophobic surface: 530.749  Hydrophilic surface: 54.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.