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PUBCHEM-ZINC04258870

 MMsINC code: MMs03108003
Type: Neutral
Formula: C35H34N4O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(OCCCC)cc1)
-c1ccccc1
InChI:   InChI=1/C35H34N4O4/c1-2-3-22-41-31-18-20-33(21-19-31)43-26-34(40)37-36-23-29-24-39(30-12-8-5-9-13-30)38-35(29)28-14-16-32(17-15-28)42-25-27-10-6-4-7-11-27/h4-21,23-24H,2-3,22,25-26H2,1H3,(H,37,40)/b36-23+

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Potential Energy
Epot(MMFF94)=184.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.681 g/mol  logS: -9.07692  SlogP: 7.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112618  Sterimol/B1: 3.24326  Sterimol/B2: 3.28617  Sterimol/B3: 5.43455
  Sterimol/B4: 13.3735  Sterimol/L: 26.8073 
 
 Surface and Volume Properties
  Accessible surface: 1015.82  Positive charged surface: 620.484  Negative charged surface: 395.336  Volume: 568.25
  Hydrophobic surface: 878.441  Hydrophilic surface: 137.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.