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NCID-ZINC06005922

 MMsINC code: MMs02516010
Type: Neutral
Formula: C40H38N4O2
SMILES:   O=C(NCCCCCCCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1cccc2
)-c1ccccc1
InChI:   InChI=1/C40H38N4O2/c45-39(33-27-37(29-17-7-5-8-18-29)43-35-23-13-11-21-31(33)35)41-25-15-3-1-2-4-16-26-42-40(46)34-28-38(30-19-9-6-10-20-30)44-36-24-14-12-22-32(34)36/h5-14,17-24,27-28H,1-4,15-16,25-26H2,(H,41,45)(H,42,46)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.77 g/mol  logS: -11.2764  SlogP: 8.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231314  Sterimol/B1: 2.52352  Sterimol/B2: 2.53927  Sterimol/B3: 2.55138
  Sterimol/B4: 12.1625  Sterimol/L: 27.9909 
 
 Surface and Volume Properties
  Accessible surface: 1066.57  Positive charged surface: 630.848  Negative charged surface: 413.577  Volume: 615.125
  Hydrophobic surface: 957.967  Hydrophilic surface: 108.603
 
 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.