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NCID-ZINC06005926

 MMsINC code: MMs02516011
Type: Neutral
Formula: C38H34N4O2
SMILES:   O=C(NCCCCCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cccc2)-
c1ccccc1
InChI:   InChI=1/C38H34N4O2/c43-37(31-25-35(27-15-5-3-6-16-27)41-33-21-11-9-19-29(31)33)39-23-13-1-2-14-24-40-38(44)32-26-36(28-17-7-4-8-18-28)42-34-22-12-10-20-30(32)34/h3-12,15-22,25-26H,1-2,13-14,23-24H2,(H,39,43)(H,40,44)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.716 g/mol  logS: -10.246  SlogP: 7.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00229888  Sterimol/B1: 2.51527  Sterimol/B2: 2.52834  Sterimol/B3: 2.54079
  Sterimol/B4: 11.9097  Sterimol/L: 25.4803 
 
 Surface and Volume Properties
  Accessible surface: 1004.96  Positive charged surface: 575.481  Negative charged surface: 407.332  Volume: 577
  Hydrophobic surface: 896.279  Hydrophilic surface: 108.681
 
 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.