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PUBCHEM-ZINC01858280

 MMsINC code: MMs02828390
Type: Neutral
Formula: C28H19N3O2
SMILES:   O=C1N(C(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)C)C)cccc3)c1ccccc
1
InChI:   InChI=1/C28H19N3O2/c1-29-19-14-8-6-12-17(19)21-23-24(28(33)31(27(23)32)16-10-4-3-5-11-16)22-18-13-7-9-15-20(18)30(2)26(22)25(21)29/h3-15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.479 g/mol  logS: -7.81977  SlogP: 6.4954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00460896  Sterimol/B1: 2.33166  Sterimol/B2: 2.50851  Sterimol/B3: 6.29965
  Sterimol/B4: 9.29893  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 648.337  Positive charged surface: 352.118  Negative charged surface: 271.248  Volume: 399
  Hydrophobic surface: 606.656  Hydrophilic surface: 41.681
 
 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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Ions/Tautomers related molecules: no related molecules available.