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CHEMDIV-ZINC03666998

 MMsINC code: MMs00916262
Type: Neutral
Formula: C33H22N2O2
SMILES:   OC(=O)c1cc2nc(c(nc2cc1)-c1ccc(cc1)-c1ccccc1)-c1ccc(cc1)-c1cc
ccc1
InChI:   InChI=1/C33H22N2O2/c36-33(37)28-19-20-29-30(21-28)35-32(27-17-13-25(14-18-27)23-9-5-2-6-10-23)31(34-29)26-15-11-24(12-16-26)22-7-3-1-4-8-22/h1-21H,(H,36,37)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.551 g/mol  logS: -10.2966  SlogP: 7.996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258594  Sterimol/B1: 2.70602  Sterimol/B2: 3.07715  Sterimol/B3: 3.36719
  Sterimol/B4: 12.8672  Sterimol/L: 19.5562 
 
 Surface and Volume Properties
  Accessible surface: 763.186  Positive charged surface: 378.625  Negative charged surface: 361.47  Volume: 466.125
  Hydrophobic surface: 630.647  Hydrophilic surface: 132.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00916263
CHEMDIV-ZINC03666998