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PUBCHEM-ZINC05322621

 MMsINC code: MMs03239770
Type: Neutral
Formula: C25H17N3
SMILES:   [nH]1c2cc(ccc2nc1/C(=C\c1c2c(cc3c1cccc3)cccc2)/C#N)C
InChI:   InChI=1/C25H17N3/c1-16-10-11-23-24(12-16)28-25(27-23)19(15-26)14-22-20-8-4-2-6-17(20)13-18-7-3-5-9-21(18)22/h2-14H,1H3,(H,27,28)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.432 g/mol  logS: -8.50032  SlogP: 6.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310515  Sterimol/B1: 3.50143  Sterimol/B2: 3.78898  Sterimol/B3: 5.96894
  Sterimol/B4: 6.30751  Sterimol/L: 17.5077 
 
 Surface and Volume Properties
  Accessible surface: 622.837  Positive charged surface: 326.431  Negative charged surface: 279.325  Volume: 356.125
  Hydrophobic surface: 543.413  Hydrophilic surface: 79.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.