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OTAVA-ZINC01807072

 MMsINC code: MMs02564532
Type: Neutral
Formula: C36H26N2O2
SMILES:   O=C(Nc1c2c(ccc1)c(NC(=O)c1ccc(cc1)-c1ccccc1)ccc2)c1ccc(cc1)-
c1ccccc1
InChI:   InChI=1/C36H26N2O2/c39-35(29-21-17-27(18-22-29)25-9-3-1-4-10-25)37-33-15-7-14-32-31(33)13-8-16-34(32)38-36(40)30-23-19-28(20-24-30)26-11-5-2-6-12-26/h1-24H,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.616 g/mol  logS: -12.0555  SlogP: 8.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004738  Sterimol/B1: 2.36308  Sterimol/B2: 3.56693  Sterimol/B3: 3.92186
  Sterimol/B4: 5.85523  Sterimol/L: 29.3521 
 
 Surface and Volume Properties
  Accessible surface: 863.282  Positive charged surface: 401.326  Negative charged surface: 428.556  Volume: 514.625
  Hydrophobic surface: 802.451  Hydrophilic surface: 60.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.