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NCID-ZINC05105110

 MMsINC code: MMs02441403
Type: Neutral
Formula: C22H15N3
SMILES:   n1c/2c(nc3c1cccc3)-c1c(cccc1)\C\2=C/c1ccccc1N
InChI:   InChI=1/C22H15N3/c23-18-10-4-1-7-14(18)13-17-15-8-2-3-9-16(15)21-22(17)25-20-12-6-5-11-19(20)24-21/h1-13H,23H2/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.383 g/mol  logS: -5.33233  SlogP: 4.59859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458223  Sterimol/B1: 2.22903  Sterimol/B2: 4.64721  Sterimol/B3: 4.81788
  Sterimol/B4: 6.48481  Sterimol/L: 16.4627 
 
 Surface and Volume Properties
  Accessible surface: 556.895  Positive charged surface: 320.619  Negative charged surface: 230.695  Volume: 313.125
  Hydrophobic surface: 454.097  Hydrophilic surface: 102.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.