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IBS-ZINC04844108

 MMsINC code: MMs01900988
Type: Neutral
Formula: C24H18N2O4
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(O\N=C\1/C=C(C(C)C)C(=O)C(=C/1
)C)cc2
InChI:   InChI=1/C24H18N2O4/c1-12(2)17-11-14(10-13(3)22(17)27)25-29-19-9-8-18-20-21(19)23(28)15-6-4-5-7-16(15)24(20)30-26-18/h4-12H,1-3H3/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.418 g/mol  logS: -7.75346  SlogP: 4.8854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117097  Sterimol/B1: 2.10283  Sterimol/B2: 6.02837  Sterimol/B3: 6.17781
  Sterimol/B4: 7.41555  Sterimol/L: 16.7843 
 
 Surface and Volume Properties
  Accessible surface: 652.817  Positive charged surface: 375.826  Negative charged surface: 270.747  Volume: 367.125
  Hydrophobic surface: 522.018  Hydrophilic surface: 130.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.