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ENAMINE-ZINC05576379

 MMsINC code: MMs01624354
Type: Neutral
Formula: C25H16N4
SMILES:   n1c/2c(nc3c1cccc3)-c1c(cccc1)\C\2=N/Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H16N4/c1-2-10-17-16(8-1)9-7-15-20(17)28-29-24-19-12-4-3-11-18(19)23-25(24)27-22-14-6-5-13-21(22)26-23/h1-15,28H/b29-24+

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Potential Energy
Epot(MMFF94)=187.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.431 g/mol  logS: -7.15329  SlogP: 5.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371435  Sterimol/B1: 2.21631  Sterimol/B2: 2.85383  Sterimol/B3: 6.14239
  Sterimol/B4: 6.58794  Sterimol/L: 18.5597 
 
 Surface and Volume Properties
  Accessible surface: 628.749  Positive charged surface: 326.469  Negative charged surface: 287.32  Volume: 359.125
  Hydrophobic surface: 553.393  Hydrophilic surface: 75.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.