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CHEMBRIDGE-ZINC01233418

 MMsINC code: MMs00693061
Type: Neutral
Formula: C27H19N3O2
SMILES:   O=C(Nc1nc(NC(=O)c2c3c(ccc2)cccc3)ccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H19N3O2/c31-26(22-14-5-10-18-8-1-3-12-20(18)22)29-24-16-7-17-25(28-24)30-27(32)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H2,28,29,30,31,32)

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Potential Energy
Epot(MMFF94)=141.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.468 g/mol  logS: -8.445  SlogP: 5.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000649723  Sterimol/B1: 2.18582  Sterimol/B2: 2.23591  Sterimol/B3: 2.56458
  Sterimol/B4: 11.7239  Sterimol/L: 16.8638 
 
 Surface and Volume Properties
  Accessible surface: 660.189  Positive charged surface: 328.732  Negative charged surface: 309.314  Volume: 399.875
  Hydrophobic surface: 583.638  Hydrophilic surface: 76.551
 
 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.