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NCID-ZINC05851494

 MMsINC code: MMs02507985
Type: Neutral
Formula: C30H20N4O3
SMILES:   Oc1cc(ccc1)\C=C/1\N=C(N(N2C(=Nc3c(cccc3)C2=O)c2ccccc2)C\1=O)
c1ccccc1
InChI:   InChI=1/C30H20N4O3/c35-23-15-9-10-20(18-23)19-26-30(37)34(28(32-26)22-13-5-2-6-14-22)33-27(21-11-3-1-4-12-21)31-25-17-8-7-16-24(25)29(33)36/h1-19,35H/b26-19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.515 g/mol  logS: -8.408  SlogP: 5.1714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215006  Sterimol/B1: 2.15004  Sterimol/B2: 3.36941  Sterimol/B3: 7.05831
  Sterimol/B4: 8.43175  Sterimol/L: 18.8725 
 
 Surface and Volume Properties
  Accessible surface: 723.562  Positive charged surface: 375.175  Negative charged surface: 348.387  Volume: 450
  Hydrophobic surface: 604.953  Hydrophilic surface: 118.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.