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CHEMDIV-ZINC02026167

 MMsINC code: MMs00869857
Type: Neutral
Formula: C34H26N4O2
SMILES:   O=C(Nc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)Nc1
ccc(cc1)C
InChI:   InChI=1/C34H26N4O2/c1-21-11-15-23(16-12-21)35-33(39)27-19-31(37-29-9-5-3-7-25(27)29)32-20-28(26-8-4-6-10-30(26)38-32)34(40)36-24-17-13-22(2)14-18-24/h3-20H,1-2H3,(H,35,39)(H,36,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.608 g/mol  logS: -9.81376  SlogP: 7.57144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00852348  Sterimol/B1: 2.54927  Sterimol/B2: 3.11579  Sterimol/B3: 6.66144
  Sterimol/B4: 8.79117  Sterimol/L: 24.5651 
 
 Surface and Volume Properties
  Accessible surface: 859.674  Positive charged surface: 480.32  Negative charged surface: 369.786  Volume: 507
  Hydrophobic surface: 766.103  Hydrophilic surface: 93.571
 
 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: 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.