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PUBCHEM-ZINC06474724

 MMsINC code: MMs03754645
Type: Neutral
Formula: C25H19N3
SMILES:   n1n(nc2c1cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H19N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)28-26-23-18-10-11-19-24(23)27-28/h1-19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.448 g/mol  logS: -6.35437  SlogP: 5.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.520405  Sterimol/B1: 2.4385  Sterimol/B2: 3.16878  Sterimol/B3: 7.94076
  Sterimol/B4: 9.18555  Sterimol/L: 13.0473 
 
 Surface and Volume Properties
  Accessible surface: 603.717  Positive charged surface: 335.003  Negative charged surface: 268.714  Volume: 360.625
  Hydrophobic surface: 587.876  Hydrophilic surface: 15.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.