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CHEMBRIDGE-ZINC02912412

 MMsINC code: MMs00740826
Type: Tautomer
Formula: C28H23N3
SMILES:   n1c2c(n(Cc3ccccc3)c1\C=N\C(c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C28H23N3/c1-4-12-22(13-5-1)21-31-26-19-11-10-18-25(26)30-27(31)20-29-28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-20,28H,21H2/b29-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.513 g/mol  logS: -6.93499  SlogP: 6.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187711  Sterimol/B1: 2.44972  Sterimol/B2: 4.51926  Sterimol/B3: 5.77891
  Sterimol/B4: 9.5669  Sterimol/L: 15.2422 
 
 Surface and Volume Properties
  Accessible surface: 711.566  Positive charged surface: 391.085  Negative charged surface: 320.481  Volume: 415
  Hydrophobic surface: 674.422  Hydrophilic surface: 37.144
 
 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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Parent related molecule:


MMs00740825
CHEMBRIDGE-ZINC02912412