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PUBCHEM-ZINC04678551

 MMsINC code: MMs03153882
Type: Neutral
Formula: C25H19N3O2
SMILES:   O1c2cc(ccc2OC1)C=1N(c2nc(cn2C=1)-c1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C25H19N3O2/c1-27-22(20-11-12-23-24(13-20)30-16-29-23)15-28-14-21(26-25(27)28)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-15H,16H2,1H3

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Potential Energy
Epot(MMFF94)=143.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -7.44378  SlogP: 5.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113921  Sterimol/B1: 2.06567  Sterimol/B2: 2.57044  Sterimol/B3: 3.90582
  Sterimol/B4: 6.05882  Sterimol/L: 23.3617 
 
 Surface and Volume Properties
  Accessible surface: 663.453  Positive charged surface: 393.842  Negative charged surface: 260.33  Volume: 378.875
  Hydrophobic surface: 568.904  Hydrophilic surface: 94.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.